REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n4q_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.806 175.800 0.009 0.000 0.967 55 F CA 0.000 58.002 58.000 0.004 0.000 1.383 55 F CB 0.000 39.002 39.000 0.003 0.000 1.145 56 L N 2.216 123.584 121.223 0.241 0.000 2.312 56 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 56 L C 0.460 177.446 176.870 0.193 0.000 1.091 56 L CA -0.052 54.870 54.840 0.136 0.000 0.846 56 L CB 0.154 42.224 42.059 0.019 0.000 1.219 56 L HN 0.281 nan 8.230 nan 0.000 0.439 57 S N 3.705 119.499 115.700 0.157 0.000 2.568 57 S HA 0.062 4.532 4.470 -0.000 0.000 0.282 57 S C 1.459 176.123 174.600 0.106 0.000 1.338 57 S CA -0.220 58.047 58.200 0.111 0.000 1.045 57 S CB 0.429 63.665 63.200 0.060 0.000 0.873 57 S HN 0.723 nan 8.310 nan 0.000 0.516 58 L N 2.227 123.393 121.223 -0.096 0.000 2.362 58 L HA -0.040 4.300 4.340 -0.000 0.000 0.219 58 L C 1.078 177.690 176.870 -0.431 0.000 1.134 58 L CA 1.334 55.872 54.840 -0.504 0.000 0.807 58 L CB -0.332 41.500 42.059 -0.378 0.000 0.927 58 L HN 0.799 nan 8.230 nan 0.000 0.447 59 D N -3.200 117.103 120.400 -0.162 0.000 2.501 59 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 59 D C 0.642 176.934 176.300 -0.014 0.000 1.202 59 D CA -0.186 53.758 54.000 -0.093 0.000 0.829 59 D CB 0.136 40.899 40.800 -0.060 0.000 1.023 59 D HN -0.100 nan 8.370 nan 0.000 0.499 60 S N 0.709 116.430 115.700 0.035 0.000 2.564 60 S HA 0.205 4.675 4.470 -0.000 0.000 0.278 60 S C -1.340 173.308 174.600 0.079 0.000 1.333 60 S CA -1.085 57.156 58.200 0.068 0.000 1.048 60 S CB 1.137 64.397 63.200 0.100 0.000 0.900 60 S HN -0.152 nan 8.310 nan 0.000 0.505 61 P HA -0.058 nan 4.420 nan 0.000 0.218 61 P C 0.993 178.324 177.300 0.051 0.000 1.148 61 P CA 1.251 64.376 63.100 0.043 0.000 0.822 61 P CB -0.131 31.584 31.700 0.025 0.000 0.784 62 T N -5.870 108.712 114.554 0.047 0.000 3.163 62 T HA 0.061 4.411 4.350 -0.000 0.000 0.252 62 T C 0.306 175.016 174.700 0.016 0.000 1.056 62 T CA -0.564 61.548 62.100 0.020 0.000 0.947 62 T CB -1.222 67.639 68.868 -0.011 0.000 1.016 62 T HN -0.021 nan 8.240 nan 0.000 0.554 63 Y N 2.004 122.279 120.300 -0.041 0.000 2.712 63 Y HA 0.368 4.918 4.550 -0.000 0.000 0.333 63 Y C -0.483 175.374 175.900 -0.071 0.000 1.225 63 Y CA -0.180 57.885 58.100 -0.058 0.000 1.499 63 Y CB 0.451 38.886 38.460 -0.041 0.000 1.288 63 Y HN 0.043 nan 8.280 nan 0.000 0.575 64 V N 7.723 127.122 119.914 -0.859 0.000 2.588 64 V HA 0.249 4.368 4.120 -0.000 0.000 0.304 64 V C -0.220 175.401 176.094 -0.788 0.000 1.042 64 V CA -1.288 60.667 62.300 -0.575 0.000 0.877 64 V CB 1.656 33.247 31.823 -0.388 0.000 0.996 64 V HN 0.700 nan 8.190 nan 0.000 0.425 65 L N 3.375 124.399 121.223 -0.332 0.000 2.506 65 L HA 0.095 4.435 4.340 -0.000 0.000 0.281 65 L C 1.143 177.822 176.870 -0.318 0.000 1.228 65 L CA 0.271 55.014 54.840 -0.162 0.000 0.850 65 L CB 0.133 42.203 42.059 0.019 0.000 1.110 65 L HN 0.693 nan 8.230 nan 0.000 0.496 66 Y N 1.127 121.153 120.300 -0.456 0.000 2.274 66 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 66 Y C 2.456 177.954 175.900 -0.670 0.000 1.145 66 Y CA 1.366 58.981 58.100 -0.809 0.000 1.203 66 Y CB -0.219 37.362 38.460 -1.465 0.000 0.984 66 Y HN 0.566 nan 8.280 nan 0.000 0.533 67 R N -0.056 120.327 120.500 -0.195 0.000 2.285 67 R HA -0.097 4.243 4.340 -0.000 0.000 0.213 67 R C 0.143 176.460 176.300 0.027 0.000 1.068 67 R CA 1.769 57.909 56.100 0.065 0.000 1.004 67 R CB -0.202 30.209 30.300 0.186 0.000 0.873 67 R HN 0.184 nan 8.270 nan 0.000 0.467 68 D N 0.398 120.763 120.400 -0.059 0.000 2.440 68 D HA 0.105 4.745 4.640 -0.000 0.000 0.216 68 D C -0.304 175.953 176.300 -0.071 0.000 1.150 68 D CA -0.019 53.952 54.000 -0.048 0.000 0.832 68 D CB 0.455 41.217 40.800 -0.063 0.000 0.992 68 D HN 0.203 nan 8.370 nan 0.000 0.502 69 R N 0.521 120.974 120.500 -0.079 0.000 2.265 69 R HA 0.538 4.878 4.340 -0.000 0.000 0.319 69 R C 0.992 177.326 176.300 0.056 0.000 1.006 69 R CA -0.316 55.762 56.100 -0.037 0.000 0.880 69 R CB 1.664 31.943 30.300 -0.035 0.000 1.077 69 R HN -0.128 nan 8.270 nan 0.000 0.454 70 A N 3.378 126.207 122.820 0.014 0.000 1.908 70 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 70 A C 1.453 179.039 177.584 0.005 0.000 1.181 70 A CA 1.485 53.529 52.037 0.012 0.000 0.627 70 A CB -0.221 18.768 19.000 -0.018 0.000 0.818 70 A HN 0.795 nan 8.150 nan 0.000 0.445 71 E N -1.477 118.701 120.200 -0.036 0.000 2.396 71 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 71 E C 0.830 177.256 176.600 -0.291 0.000 1.023 71 E CA 1.069 57.364 56.400 -0.176 0.000 0.857 71 E CB -0.339 29.207 29.700 -0.257 0.000 0.775 71 E HN 0.907 nan 8.360 nan 0.000 0.525 72 W N -0.445 120.856 121.300 0.003 0.000 3.005 72 W HA 0.527 5.187 4.660 -0.000 0.000 0.374 72 W C 1.750 178.343 176.519 0.124 0.000 1.076 72 W CA -0.047 57.342 57.345 0.074 0.000 1.794 72 W CB 0.238 29.706 29.460 0.013 0.000 1.113 72 W HN 0.060 nan 8.180 nan 0.000 0.584 73 A N 1.108 124.058 122.820 0.217 0.000 1.978 73 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 73 A C 1.870 179.546 177.584 0.154 0.000 1.170 73 A CA 2.252 54.391 52.037 0.170 0.000 0.636 73 A CB -0.620 18.434 19.000 0.090 0.000 0.810 73 A HN 0.360 nan 8.150 nan 0.000 0.448 74 D N -0.911 119.560 120.400 0.120 0.000 2.347 74 D HA -0.020 4.619 4.640 -0.000 0.000 0.215 74 D C 0.464 176.835 176.300 0.119 0.000 0.976 74 D CA 0.256 54.307 54.000 0.087 0.000 0.884 74 D CB -0.195 40.626 40.800 0.034 0.000 0.915 74 D HN 0.268 nan 8.370 nan 0.000 0.526 75 I N 1.657 122.359 120.570 0.221 0.000 2.392 75 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 75 I C -0.099 176.099 176.117 0.136 0.000 0.985 75 I CA -0.697 60.737 61.300 0.223 0.000 1.221 75 I CB 1.514 39.776 38.000 0.438 0.000 1.366 75 I HN -0.171 nan 8.210 nan 0.000 0.467 76 D N 8.043 128.449 120.400 0.010 0.000 2.373 76 D HA 0.272 4.912 4.640 -0.000 0.000 0.227 76 D C -2.087 174.076 176.300 -0.227 0.000 1.091 76 D CA -0.981 52.975 54.000 -0.073 0.000 0.840 76 D CB 1.523 42.300 40.800 -0.040 0.000 1.060 76 D HN 0.252 nan 8.370 nan 0.000 0.502 77 P HA -0.006 nan 4.420 nan 0.000 0.266 77 P C -0.346 176.786 177.300 -0.280 0.000 1.195 77 P CA -0.249 62.492 63.100 -0.598 0.000 0.768 77 P CB 1.053 32.317 31.700 -0.727 0.000 0.838 78 V N 5.432 125.206 119.914 -0.233 0.000 2.334 78 V HA 0.281 4.401 4.120 -0.000 0.000 0.281 78 V C -1.701 174.342 176.094 -0.084 0.000 1.016 78 V CA -1.847 60.375 62.300 -0.130 0.000 0.832 78 V CB 1.231 32.984 31.823 -0.117 0.000 0.999 78 V HN 0.604 nan 8.190 nan 0.000 0.439 79 P HA 0.204 nan 4.420 nan 0.000 0.276 79 P C -1.020 176.279 177.300 -0.002 0.000 1.244 79 P CA -0.524 62.566 63.100 -0.016 0.000 0.801 79 P CB 1.204 32.900 31.700 -0.008 0.000 1.006 80 Q N 2.323 122.133 119.800 0.017 0.000 2.243 80 Q HA 0.289 4.629 4.340 -0.000 0.000 0.252 80 Q C -0.998 175.016 176.000 0.023 0.000 0.909 80 Q CA -0.531 55.285 55.803 0.022 0.000 0.922 80 Q CB 0.298 29.056 28.738 0.034 0.000 1.215 80 Q HN 0.418 nan 8.270 nan 0.000 0.427 81 N N 1.488 120.198 118.700 0.017 0.000 2.461 81 N HA 0.251 4.991 4.740 -0.000 0.000 0.284 81 N C -1.661 173.858 175.510 0.014 0.000 1.049 81 N CA -0.761 52.298 53.050 0.015 0.000 0.889 81 N CB 1.809 40.301 38.487 0.008 0.000 1.365 81 N HN 0.487 nan 8.380 nan 0.000 0.499 82 D N 1.346 121.754 120.400 0.014 0.000 2.395 82 D HA 0.301 4.941 4.640 -0.000 0.000 0.226 82 D C 0.868 177.171 176.300 0.006 0.000 1.146 82 D CA 0.368 54.374 54.000 0.010 0.000 0.830 82 D CB 0.072 40.877 40.800 0.008 0.000 0.958 82 D HN 0.875 nan 8.370 nan 0.000 0.501 83 G N 1.853 110.656 108.800 0.006 0.000 2.750 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 83 G C -1.227 173.674 174.900 0.002 0.000 1.367 83 G CA -0.429 44.673 45.100 0.004 0.000 0.871 83 G HN 0.097 nan 8.290 nan 0.000 0.560 84 P HA 0.008 nan 4.420 nan 0.000 0.216 84 P C 0.763 178.061 177.300 -0.002 0.000 1.153 84 P CA 1.828 64.927 63.100 -0.000 0.000 0.858 84 P CB -0.005 31.695 31.700 -0.000 0.000 0.789 85 S N 1.588 117.286 115.700 -0.003 0.000 2.542 85 S HA 0.335 4.805 4.470 -0.000 0.000 0.245 85 S C -2.307 172.289 174.600 -0.006 0.000 1.325 85 S CA -0.939 57.258 58.200 -0.005 0.000 1.176 85 S CB 1.051 64.248 63.200 -0.005 0.000 1.045 85 S HN 0.187 nan 8.310 nan 0.000 0.481 86 P HA 0.291 nan 4.420 nan 0.000 0.271 86 P C -0.766 176.524 177.300 -0.015 0.000 1.216 86 P CA -0.277 62.816 63.100 -0.010 0.000 0.776 86 P CB 0.813 32.505 31.700 -0.013 0.000 0.881 87 V N 3.140 123.045 119.914 -0.014 0.000 2.667 87 V HA 0.153 4.273 4.120 -0.000 0.000 0.308 87 V C 0.890 176.969 176.094 -0.024 0.000 1.048 87 V CA -0.686 61.604 62.300 -0.017 0.000 0.928 87 V CB 1.494 33.311 31.823 -0.011 0.000 1.004 87 V HN 0.617 nan 8.190 nan 0.000 0.444 88 V N 0.962 120.857 119.914 -0.031 0.000 5.482 88 V HA -0.250 3.870 4.120 -0.000 0.000 0.262 88 V C 0.156 176.215 176.094 -0.058 0.000 0.664 88 V CA 1.347 63.622 62.300 -0.042 0.000 0.609 88 V CB -2.107 29.698 31.823 -0.030 0.000 0.306 88 V HN 1.134 nan 8.190 nan 0.000 0.731 89 Q N 0.772 120.531 119.800 -0.068 0.000 2.288 89 Q HA 0.651 4.991 4.340 -0.000 0.000 0.258 89 Q C -0.002 175.897 176.000 -0.167 0.000 0.957 89 Q CA -0.686 55.062 55.803 -0.091 0.000 0.919 89 Q CB 1.084 29.780 28.738 -0.070 0.000 1.185 89 Q HN 0.841 nan 8.270 nan 0.000 0.408 90 I N 5.263 125.674 120.570 -0.266 0.000 2.365 90 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 90 I C 0.033 175.736 176.117 -0.690 0.000 1.004 90 I CA -1.016 59.993 61.300 -0.485 0.000 1.311 90 I CB 0.925 38.544 38.000 -0.635 0.000 1.401 90 I HN 0.596 nan 8.210 nan 0.000 0.491 91 I N 4.321 124.561 120.570 -0.550 0.000 2.395 91 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 91 I C -1.035 174.723 176.117 -0.598 0.000 1.023 91 I CA 0.066 61.105 61.300 -0.434 0.000 1.350 91 I CB 0.011 37.878 38.000 -0.221 0.000 1.409 91 I HN 0.283 nan 8.210 nan 0.000 0.507 92 Y N 3.514 123.711 120.300 -0.171 0.000 2.409 92 Y HA 0.556 5.106 4.550 -0.000 0.000 0.339 92 Y C 0.910 176.776 175.900 -0.057 0.000 1.033 92 Y CA -0.867 57.104 58.100 -0.215 0.000 1.094 92 Y CB 1.988 40.308 38.460 -0.234 0.000 1.210 92 Y HN 0.828 nan 8.280 nan 0.000 0.456 93 S N 0.987 116.797 115.700 0.183 0.000 2.600 93 S HA 0.055 4.525 4.470 -0.000 0.000 0.265 93 S C 0.925 175.647 174.600 0.204 0.000 1.325 93 S CA -0.642 57.657 58.200 0.165 0.000 1.002 93 S CB 1.025 64.326 63.200 0.168 0.000 0.921 93 S HN 0.796 nan 8.310 nan 0.000 0.554 94 E N 1.035 121.325 120.200 0.150 0.000 2.085 94 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 94 E C 1.898 178.603 176.600 0.175 0.000 0.994 94 E CA 1.358 57.846 56.400 0.147 0.000 0.801 94 E CB -0.253 29.515 29.700 0.113 0.000 0.743 94 E HN 0.786 nan 8.360 nan 0.000 0.453 95 K N -0.060 120.442 120.400 0.170 0.000 2.026 95 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 95 K C 2.151 178.854 176.600 0.171 0.000 1.048 95 K CA 1.065 57.448 56.287 0.160 0.000 0.929 95 K CB -0.266 32.276 32.500 0.069 0.000 0.713 95 K HN 0.022 nan 8.250 nan 0.000 0.439 96 F N 1.455 121.446 119.950 0.069 0.000 2.075 96 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 96 F C 2.670 178.494 175.800 0.040 0.000 1.113 96 F CA 1.640 59.677 58.000 0.061 0.000 1.218 96 F CB -0.088 38.968 39.000 0.093 0.000 0.984 96 F HN -0.022 nan 8.300 nan 0.000 0.472 97 R N 0.300 121.021 120.500 0.368 0.000 2.120 97 R HA -0.220 4.119 4.340 -0.000 0.000 0.234 97 R C 1.883 178.286 176.300 0.171 0.000 1.123 97 R CA 2.053 58.286 56.100 0.221 0.000 0.975 97 R CB -0.631 29.780 30.300 0.185 0.000 0.866 97 R HN 0.455 nan 8.270 nan 0.000 0.446 98 D N -0.656 119.845 120.400 0.168 0.000 2.097 98 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 98 D C 1.810 178.157 176.300 0.077 0.000 0.984 98 D CA 1.307 55.409 54.000 0.169 0.000 0.826 98 D CB 0.146 41.057 40.800 0.186 0.000 0.973 98 D HN 0.064 nan 8.370 nan 0.000 0.460 99 V N -0.194 119.688 119.914 -0.053 0.000 2.295 99 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 99 V C 1.969 177.821 176.094 -0.404 0.000 1.049 99 V CA 1.666 63.736 62.300 -0.384 0.000 1.024 99 V CB -0.792 30.776 31.823 -0.426 0.000 0.648 99 V HN 0.329 nan 8.190 nan 0.000 0.447 100 Y N 0.109 120.302 120.300 -0.178 0.000 2.439 100 Y HA -0.126 4.424 4.550 -0.000 0.000 0.292 100 Y C 2.396 178.276 175.900 -0.034 0.000 1.130 100 Y CA 1.280 59.325 58.100 -0.092 0.000 1.254 100 Y CB -0.205 38.186 38.460 -0.114 0.000 1.000 100 Y HN 0.309 nan 8.280 nan 0.000 0.554 101 D N -1.361 119.073 120.400 0.058 0.000 2.178 101 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 101 D C 1.478 177.646 176.300 -0.220 0.000 0.974 101 D CA 1.342 55.314 54.000 -0.048 0.000 0.841 101 D CB -0.197 40.575 40.800 -0.046 0.000 0.953 101 D HN 0.367 nan 8.370 nan 0.000 0.478 102 Y N -0.731 119.429 120.300 -0.233 0.000 2.397 102 Y HA -0.007 4.542 4.550 -0.000 0.000 0.292 102 Y C 1.956 177.679 175.900 -0.294 0.000 1.115 102 Y CA 0.098 58.002 58.100 -0.327 0.000 1.208 102 Y CB -0.289 37.762 38.460 -0.682 0.000 1.046 102 Y HN -0.102 nan 8.280 nan 0.000 0.552 103 F N 1.081 120.837 119.950 -0.323 0.000 2.102 103 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 103 F C 2.198 177.861 175.800 -0.229 0.000 1.105 103 F CA 1.551 59.356 58.000 -0.324 0.000 1.239 103 F CB -0.322 38.382 39.000 -0.494 0.000 0.991 103 F HN -0.186 nan 8.300 nan 0.000 0.474 104 R N 0.208 120.569 120.500 -0.232 0.000 2.091 104 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 104 R C 2.510 178.622 176.300 -0.314 0.000 1.136 104 R CA 1.355 57.288 56.100 -0.278 0.000 0.959 104 R CB -0.902 29.341 30.300 -0.095 0.000 0.856 104 R HN 0.418 nan 8.270 nan 0.000 0.437 105 A N 0.507 123.177 122.820 -0.250 0.000 1.865 105 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 105 A C 2.352 179.836 177.584 -0.167 0.000 1.191 105 A CA 1.622 53.547 52.037 -0.186 0.000 0.623 105 A CB -0.739 18.154 19.000 -0.178 0.000 0.826 105 A HN 0.136 nan 8.150 nan 0.000 0.444 106 V N 0.051 119.868 119.914 -0.162 0.000 2.343 106 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 106 V C 2.512 178.383 176.094 -0.372 0.000 1.051 106 V CA 1.784 64.016 62.300 -0.113 0.000 1.036 106 V CB -0.625 31.228 31.823 0.050 0.000 0.654 106 V HN 0.567 nan 8.190 nan 0.000 0.451 107 L N -0.335 120.435 121.223 -0.756 0.000 2.017 107 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 107 L C 2.632 179.227 176.870 -0.458 0.000 1.073 107 L CA 2.273 56.542 54.840 -0.950 0.000 0.745 107 L CB -0.544 40.852 42.059 -1.105 0.000 0.894 107 L HN 0.446 nan 8.230 nan 0.000 0.432 108 Q N -0.114 119.493 119.800 -0.322 0.000 2.234 108 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 108 Q C 1.756 177.690 176.000 -0.110 0.000 0.980 108 Q CA 1.448 57.146 55.803 -0.175 0.000 0.869 108 Q CB 0.148 28.801 28.738 -0.140 0.000 0.912 108 Q HN 0.439 nan 8.270 nan 0.000 0.436 109 R N -0.097 120.341 120.500 -0.103 0.000 2.362 109 R HA 0.029 4.369 4.340 -0.000 0.000 0.227 109 R C -0.144 176.157 176.300 0.002 0.000 0.905 109 R CA 0.403 56.481 56.100 -0.036 0.000 1.067 109 R CB 0.389 30.680 30.300 -0.014 0.000 1.078 109 R HN 0.158 nan 8.270 nan 0.000 0.516 110 D N 2.811 123.202 120.400 -0.015 0.000 2.701 110 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 110 D C -0.487 175.925 176.300 0.188 0.000 1.155 110 D CA 0.812 54.882 54.000 0.116 0.000 0.649 110 D CB -0.807 40.057 40.800 0.107 0.000 1.050 110 D HN 0.405 nan 8.370 nan 0.000 0.425 111 E N 0.692 121.007 120.200 0.192 0.000 2.220 111 E HA 0.000 4.350 4.350 -0.000 0.000 0.272 111 E C 0.213 176.944 176.600 0.218 0.000 1.099 111 E CA -0.376 56.127 56.400 0.171 0.000 0.907 111 E CB 0.402 30.187 29.700 0.141 0.000 1.022 111 E HN 0.064 nan 8.360 nan 0.000 0.428 112 R N 3.200 123.762 120.500 0.103 0.000 4.680 112 R HA 0.097 4.436 4.340 -0.000 0.000 0.222 112 R C -0.120 176.180 176.300 0.001 0.000 1.803 112 R CA -0.092 56.017 56.100 0.016 0.000 1.560 112 R CB -0.640 29.647 30.300 -0.022 0.000 1.412 112 R HN 0.410 nan 8.270 nan 0.000 0.815 113 S N -1.323 114.404 115.700 0.044 0.000 2.722 113 S HA 0.307 4.777 4.470 -0.000 0.000 0.292 113 S C 0.944 175.575 174.600 0.051 0.000 1.135 113 S CA -0.842 57.371 58.200 0.023 0.000 1.003 113 S CB 2.317 65.521 63.200 0.006 0.000 1.067 113 S HN 0.134 nan 8.310 nan 0.000 0.546 114 E N 0.975 121.192 120.200 0.029 0.000 2.152 114 E HA -0.114 4.235 4.350 -0.000 0.000 0.192 114 E C 2.227 178.926 176.600 0.164 0.000 0.983 114 E CA 0.909 57.356 56.400 0.077 0.000 0.818 114 E CB -0.180 29.539 29.700 0.031 0.000 0.758 114 E HN 0.821 nan 8.360 nan 0.000 0.467 115 R N 0.115 120.673 120.500 0.097 0.000 2.115 115 R HA 0.087 4.427 4.340 -0.000 0.000 0.226 115 R C 2.196 178.744 176.300 0.414 0.000 1.100 115 R CA 1.244 57.443 56.100 0.165 0.000 0.980 115 R CB -0.425 29.736 30.300 -0.232 0.000 0.875 115 R HN -0.005 nan 8.270 nan 0.000 0.445 116 A N 1.185 124.216 122.820 0.352 0.000 1.930 116 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 116 A C 1.971 179.760 177.584 0.341 0.000 1.175 116 A CA 0.962 53.269 52.037 0.451 0.000 0.627 116 A CB -0.672 18.583 19.000 0.425 0.000 0.815 116 A HN 0.449 nan 8.150 nan 0.000 0.443 117 F N 0.983 120.988 119.950 0.093 0.000 2.095 117 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 117 F C 2.098 177.898 175.800 -0.001 0.000 1.104 117 F CA 2.121 60.117 58.000 -0.007 0.000 1.232 117 F CB -0.193 38.769 39.000 -0.063 0.000 0.987 117 F HN 0.129 nan 8.300 nan 0.000 0.475 118 K N -0.260 120.157 120.400 0.029 0.000 2.148 118 K HA -0.155 4.164 4.320 -0.000 0.000 0.204 118 K C 1.950 178.535 176.600 -0.024 0.000 1.050 118 K CA 1.322 57.569 56.287 -0.068 0.000 0.942 118 K CB -0.540 32.038 32.500 0.130 0.000 0.724 118 K HN 0.280 nan 8.250 nan 0.000 0.446 119 L N 1.620 122.917 121.223 0.122 0.000 2.131 119 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 119 L C 2.325 179.101 176.870 -0.157 0.000 1.092 119 L CA 2.088 56.942 54.840 0.024 0.000 0.759 119 L CB -0.972 41.110 42.059 0.039 0.000 0.903 119 L HN 0.283 nan 8.230 nan 0.000 0.435 120 T N -3.004 111.459 114.554 -0.150 0.000 2.833 120 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 120 T C 2.099 176.538 174.700 -0.435 0.000 1.054 120 T CA 1.244 63.171 62.100 -0.288 0.000 1.135 120 T CB -0.587 68.147 68.868 -0.223 0.000 0.869 120 T HN 0.445 nan 8.240 nan 0.000 0.466 121 R N 1.110 121.350 120.500 -0.433 0.000 2.096 121 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 121 R C 1.709 177.855 176.300 -0.258 0.000 1.127 121 R CA 1.954 57.826 56.100 -0.380 0.000 0.968 121 R CB -0.393 29.673 30.300 -0.389 0.000 0.861 121 R HN 0.390 nan 8.270 nan 0.000 0.440 122 D N 0.107 120.365 120.400 -0.236 0.000 2.123 122 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 122 D C 1.748 177.832 176.300 -0.361 0.000 0.976 122 D CA 1.411 55.283 54.000 -0.213 0.000 0.831 122 D CB -0.276 40.460 40.800 -0.106 0.000 0.974 122 D HN 0.333 nan 8.370 nan 0.000 0.469 123 A N 0.782 123.284 122.820 -0.530 0.000 1.940 123 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 123 A C 2.347 179.656 177.584 -0.458 0.000 1.176 123 A CA 0.937 52.520 52.037 -0.758 0.000 0.631 123 A CB -0.705 17.598 19.000 -1.161 0.000 0.814 123 A HN 0.207 nan 8.150 nan 0.000 0.446 124 I N -0.928 119.372 120.570 -0.450 0.000 2.353 124 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 124 I C 2.521 178.528 176.117 -0.183 0.000 1.119 124 I CA 1.652 62.724 61.300 -0.380 0.000 1.417 124 I CB -0.258 37.407 38.000 -0.558 0.000 1.078 124 I HN 0.549 nan 8.210 nan 0.000 0.421 125 E N 1.401 121.499 120.200 -0.171 0.000 2.110 125 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 125 E C 2.298 178.839 176.600 -0.098 0.000 0.988 125 E CA 1.099 57.437 56.400 -0.102 0.000 0.804 125 E CB 0.016 29.657 29.700 -0.099 0.000 0.745 125 E HN 0.445 nan 8.360 nan 0.000 0.458 126 L N -0.091 121.020 121.223 -0.186 0.000 2.109 126 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 126 L C 0.853 177.731 176.870 0.014 0.000 1.086 126 L CA 0.630 55.335 54.840 -0.225 0.000 0.760 126 L CB 0.014 41.615 42.059 -0.764 0.000 0.910 126 L HN 0.138 nan 8.230 nan 0.000 0.437 127 N N -0.867 117.843 118.700 0.017 0.000 2.701 127 N HA 0.229 4.969 4.740 -0.000 0.000 0.258 127 N C 0.094 175.653 175.510 0.082 0.000 1.262 127 N CA 0.145 53.260 53.050 0.108 0.000 0.780 127 N CB 1.289 39.866 38.487 0.150 0.000 1.380 127 N HN 0.024 nan 8.380 nan 0.000 0.548 128 A N 1.928 124.824 122.820 0.127 0.000 2.216 128 A HA 0.202 4.522 4.320 -0.000 0.000 0.214 128 A C 1.631 179.461 177.584 0.410 0.000 1.160 128 A CA 1.331 53.533 52.037 0.276 0.000 0.725 128 A CB -0.199 18.953 19.000 0.254 0.000 0.784 128 A HN 0.638 nan 8.150 nan 0.000 0.472 129 A N -0.402 122.572 122.820 0.258 0.000 2.275 129 A HA 0.117 4.437 4.320 -0.000 0.000 0.212 129 A C 0.918 178.662 177.584 0.267 0.000 1.201 129 A CA -0.166 52.029 52.037 0.263 0.000 0.843 129 A CB -0.323 18.794 19.000 0.196 0.000 0.873 129 A HN 0.376 nan 8.150 nan 0.000 0.492 130 N N 1.048 119.868 118.700 0.200 0.000 2.508 130 N HA 0.073 4.813 4.740 -0.000 0.000 0.253 130 N C 0.781 176.388 175.510 0.161 0.000 1.145 130 N CA -0.254 52.827 53.050 0.051 0.000 0.973 130 N CB 0.100 38.557 38.487 -0.049 0.000 1.305 130 N HN 0.525 nan 8.380 nan 0.000 0.506 131 Y N 1.923 122.402 120.300 0.297 0.000 2.256 131 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 131 Y C 1.812 177.937 175.900 0.375 0.000 1.155 131 Y CA 1.044 59.357 58.100 0.355 0.000 1.203 131 Y CB -0.981 37.607 38.460 0.214 0.000 0.980 131 Y HN 0.208 nan 8.280 nan 0.000 0.530 132 T N 0.628 115.117 114.554 -0.107 0.000 2.746 132 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 132 T C 2.060 176.976 174.700 0.359 0.000 1.039 132 T CA 1.757 63.971 62.100 0.190 0.000 1.142 132 T CB -0.672 68.223 68.868 0.045 0.000 0.866 132 T HN 0.296 nan 8.240 nan 0.000 0.444 133 V N -0.163 119.845 119.914 0.158 0.000 2.287 133 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 133 V C 2.078 178.231 176.094 0.098 0.000 1.053 133 V CA 1.509 63.814 62.300 0.008 0.000 1.027 133 V CB -0.741 30.773 31.823 -0.515 0.000 0.646 133 V HN 0.609 nan 8.190 nan 0.000 0.447 134 W N -0.567 120.829 121.300 0.161 0.000 2.363 134 W HA -0.173 4.487 4.660 -0.000 0.000 0.296 134 W C 2.658 179.358 176.519 0.303 0.000 1.212 134 W CA 1.636 59.070 57.345 0.148 0.000 1.260 134 W CB -0.487 29.049 29.460 0.127 0.000 1.131 134 W HN 0.390 nan 8.180 nan 0.000 0.530 135 H N -1.016 118.368 119.070 0.524 0.000 2.321 135 H HA -0.242 4.314 4.556 -0.000 0.000 0.300 135 H C 1.955 177.551 175.328 0.447 0.000 1.087 135 H CA 2.057 58.383 56.048 0.463 0.000 1.319 135 H CB -0.954 29.065 29.762 0.428 0.000 1.379 135 H HN 0.087 nan 8.280 nan 0.000 0.501 136 F N 1.456 121.481 119.950 0.125 0.000 2.126 136 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 136 F C 2.791 178.660 175.800 0.115 0.000 1.096 136 F CA 1.844 59.869 58.000 0.042 0.000 1.255 136 F CB -0.466 38.642 39.000 0.181 0.000 0.997 136 F HN 0.126 nan 8.300 nan 0.000 0.479 137 R N 0.162 120.767 120.500 0.175 0.000 2.096 137 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 137 R C 2.430 178.874 176.300 0.239 0.000 1.127 137 R CA 1.434 57.613 56.100 0.131 0.000 0.968 137 R CB -0.185 30.161 30.300 0.077 0.000 0.861 137 R HN 0.266 nan 8.270 nan 0.000 0.440 138 R N -0.362 120.327 120.500 0.316 0.000 2.092 138 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 138 R C 2.284 178.749 176.300 0.275 0.000 1.119 138 R CA 1.291 57.644 56.100 0.421 0.000 0.970 138 R CB -0.205 30.366 30.300 0.451 0.000 0.864 138 R HN 0.091 nan 8.270 nan 0.000 0.440 139 V N 1.771 121.706 119.914 0.034 0.000 2.287 139 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 139 V C 2.326 178.350 176.094 -0.118 0.000 1.053 139 V CA 1.770 64.029 62.300 -0.067 0.000 1.027 139 V CB -0.418 31.297 31.823 -0.180 0.000 0.646 139 V HN 0.298 nan 8.190 nan 0.000 0.447 140 L N -0.942 120.149 121.223 -0.219 0.000 2.083 140 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 140 L C 2.421 179.194 176.870 -0.162 0.000 1.083 140 L CA 1.345 56.059 54.840 -0.210 0.000 0.752 140 L CB -0.578 41.376 42.059 -0.175 0.000 0.899 140 L HN 0.304 nan 8.230 nan 0.000 0.433 141 L N -0.089 121.121 121.223 -0.021 0.000 2.079 141 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 141 L C 3.373 180.171 176.870 -0.120 0.000 1.081 141 L CA 1.795 56.613 54.840 -0.036 0.000 0.752 141 L CB -0.806 41.417 42.059 0.274 0.000 0.896 141 L HN 0.310 nan 8.230 nan 0.000 0.433 142 R N -0.350 120.077 120.500 -0.122 0.000 2.055 142 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 142 R C 2.270 178.464 176.300 -0.177 0.000 1.143 142 R CA 1.612 57.576 56.100 -0.226 0.000 0.945 142 R CB -1.599 28.558 30.300 -0.238 0.000 0.841 142 R HN 0.296 nan 8.270 nan 0.000 0.429 143 S N 1.254 116.868 115.700 -0.143 0.000 2.372 143 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 143 S C 1.921 176.436 174.600 -0.142 0.000 1.044 143 S CA 1.749 59.873 58.200 -0.126 0.000 1.050 143 S CB -0.300 62.832 63.200 -0.112 0.000 0.901 143 S HN 0.467 nan 8.310 nan 0.000 0.447 144 L N 0.827 121.939 121.223 -0.186 0.000 2.591 144 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 144 L C 0.213 176.962 176.870 -0.202 0.000 1.133 144 L CA 0.073 54.790 54.840 -0.205 0.000 0.880 144 L CB -0.629 41.253 42.059 -0.294 0.000 1.033 144 L HN 0.289 nan 8.230 nan 0.000 0.450 145 Q N 0.981 120.668 119.800 -0.188 0.000 2.439 145 Q HA -0.169 4.171 4.340 -0.000 0.000 0.325 145 Q C -0.344 175.555 176.000 -0.168 0.000 1.372 145 Q CA 0.545 56.248 55.803 -0.166 0.000 0.909 145 Q CB -0.876 27.783 28.738 -0.132 0.000 1.167 145 Q HN 0.339 nan 8.270 nan 0.000 0.418 146 K N 0.963 121.237 120.400 -0.209 0.000 2.219 146 K HA 0.090 4.410 4.320 -0.000 0.000 0.258 146 K C 0.150 176.690 176.600 -0.100 0.000 1.008 146 K CA -0.474 55.686 56.287 -0.212 0.000 0.928 146 K CB 0.430 32.716 32.500 -0.356 0.000 0.983 146 K HN 0.144 nan 8.250 nan 0.000 0.484 147 D N 2.307 122.664 120.400 -0.071 0.000 2.349 147 D HA -0.021 4.619 4.640 -0.000 0.000 0.266 147 D C 0.959 177.273 176.300 0.023 0.000 1.293 147 D CA 0.161 54.147 54.000 -0.022 0.000 0.926 147 D CB 0.255 41.044 40.800 -0.019 0.000 1.090 147 D HN 0.356 nan 8.370 nan 0.000 0.502 148 L N 2.843 124.094 121.223 0.047 0.000 2.275 148 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 148 L C 2.060 178.975 176.870 0.074 0.000 1.119 148 L CA 0.613 55.514 54.840 0.100 0.000 0.790 148 L CB -0.188 41.958 42.059 0.146 0.000 0.919 148 L HN 0.422 nan 8.230 nan 0.000 0.443 149 Q N -0.009 119.818 119.800 0.044 0.000 2.224 149 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 149 Q C 2.254 178.273 176.000 0.032 0.000 0.970 149 Q CA 1.456 57.276 55.803 0.027 0.000 0.865 149 Q CB -0.005 28.741 28.738 0.014 0.000 0.922 149 Q HN 0.325 nan 8.270 nan 0.000 0.445 150 E N -0.357 119.869 120.200 0.044 0.000 2.072 150 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 150 E C 1.710 178.372 176.600 0.103 0.000 0.982 150 E CA 1.190 57.622 56.400 0.055 0.000 0.803 150 E CB -0.133 29.590 29.700 0.039 0.000 0.755 150 E HN 0.534 nan 8.360 nan 0.000 0.453 151 E N -0.151 120.129 120.200 0.134 0.000 2.153 151 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 151 E C 2.025 178.738 176.600 0.188 0.000 0.988 151 E CA 1.528 58.065 56.400 0.228 0.000 0.811 151 E CB -0.295 29.561 29.700 0.260 0.000 0.746 151 E HN 0.314 nan 8.360 nan 0.000 0.466 152 M N 0.592 120.235 119.600 0.073 0.000 2.117 152 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 152 M C 1.612 177.879 176.300 -0.054 0.000 1.065 152 M CA 1.230 56.512 55.300 -0.029 0.000 1.114 152 M CB -1.046 31.520 32.600 -0.057 0.000 1.361 152 M HN 0.159 nan 8.290 nan 0.000 0.408 153 N N -0.334 118.371 118.700 0.008 0.000 2.142 153 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 153 N C 1.651 177.186 175.510 0.042 0.000 1.023 153 N CA 1.079 54.130 53.050 0.003 0.000 0.852 153 N CB -0.699 37.807 38.487 0.032 0.000 0.998 153 N HN 0.376 nan 8.380 nan 0.000 0.424 154 Y N 1.510 121.799 120.300 -0.020 0.000 2.070 154 Y HA -0.154 4.396 4.550 -0.000 0.000 0.280 154 Y C 2.296 178.189 175.900 -0.011 0.000 1.148 154 Y CA 1.202 59.303 58.100 0.001 0.000 1.125 154 Y CB -0.759 37.729 38.460 0.047 0.000 0.975 154 Y HN -0.059 nan 8.280 nan 0.000 0.492 155 I N 0.452 120.964 120.570 -0.098 0.000 2.454 155 I HA -0.281 3.888 4.170 -0.000 0.000 0.254 155 I C 2.198 178.090 176.117 -0.375 0.000 1.156 155 I CA 1.203 62.344 61.300 -0.265 0.000 1.433 155 I CB -0.615 37.324 38.000 -0.101 0.000 1.082 155 I HN 0.395 nan 8.210 nan 0.000 0.432 156 I N 0.053 120.414 120.570 -0.349 0.000 2.226 156 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 156 I C 2.494 178.506 176.117 -0.175 0.000 1.100 156 I CA 1.334 62.387 61.300 -0.412 0.000 1.374 156 I CB -0.740 37.050 38.000 -0.351 0.000 1.057 156 I HN 0.274 nan 8.210 nan 0.000 0.413 157 A N 1.080 123.804 122.820 -0.160 0.000 1.897 157 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 157 A C 2.217 179.703 177.584 -0.163 0.000 1.181 157 A CA 0.941 52.910 52.037 -0.113 0.000 0.620 157 A CB -0.425 18.527 19.000 -0.080 0.000 0.821 157 A HN 0.241 nan 8.150 nan 0.000 0.443 158 I N 0.286 120.685 120.570 -0.284 0.000 2.163 158 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 158 I C 2.415 178.395 176.117 -0.228 0.000 1.085 158 I CA 1.467 62.602 61.300 -0.275 0.000 1.347 158 I CB -1.136 36.645 38.000 -0.366 0.000 1.044 158 I HN 0.309 nan 8.210 nan 0.000 0.408 159 I N 0.590 120.982 120.570 -0.296 0.000 2.286 159 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 159 I C 2.375 178.382 176.117 -0.183 0.000 1.115 159 I CA 1.210 62.301 61.300 -0.350 0.000 1.392 159 I CB -0.357 37.322 38.000 -0.535 0.000 1.065 159 I HN 0.273 nan 8.210 nan 0.000 0.418 160 E N 0.727 120.875 120.200 -0.087 0.000 2.153 160 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 160 E C 2.319 178.888 176.600 -0.051 0.000 0.988 160 E CA 1.512 57.883 56.400 -0.048 0.000 0.811 160 E CB -0.086 29.609 29.700 -0.009 0.000 0.746 160 E HN 0.641 nan 8.360 nan 0.000 0.466 161 E N 0.917 121.079 120.200 -0.063 0.000 2.230 161 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 161 E C 0.870 177.447 176.600 -0.038 0.000 0.987 161 E CA 0.618 56.992 56.400 -0.043 0.000 0.841 161 E CB -0.100 29.574 29.700 -0.044 0.000 0.783 161 E HN 0.254 nan 8.360 nan 0.000 0.481 162 Q N -0.348 119.413 119.800 -0.065 0.000 3.048 162 Q HA 0.163 4.503 4.340 -0.000 0.000 0.337 162 Q C -2.206 173.749 176.000 -0.074 0.000 0.845 162 Q CA -1.357 54.416 55.803 -0.051 0.000 0.942 162 Q CB 1.972 30.685 28.738 -0.041 0.000 1.454 162 Q HN 0.282 nan 8.270 nan 0.000 0.392 163 P HA -0.134 nan 4.420 nan 0.000 0.231 163 P C 0.295 177.706 177.300 0.186 0.000 1.158 163 P CA 0.867 64.025 63.100 0.096 0.000 0.763 163 P CB 0.417 32.181 31.700 0.107 0.000 0.805 164 K N -0.405 120.006 120.400 0.018 0.000 2.414 164 K HA 0.141 4.461 4.320 -0.000 0.000 0.204 164 K C 0.514 176.944 176.600 -0.283 0.000 1.026 164 K CA -0.330 55.902 56.287 -0.092 0.000 1.108 164 K CB -0.012 32.523 32.500 0.058 0.000 0.855 164 K HN 0.122 nan 8.250 nan 0.000 0.517 165 N N 0.556 119.124 118.700 -0.220 0.000 2.434 165 N HA 0.045 4.785 4.740 -0.000 0.000 0.272 165 N C 0.509 175.923 175.510 -0.161 0.000 1.040 165 N CA 0.029 53.007 53.050 -0.119 0.000 0.956 165 N CB 0.624 39.084 38.487 -0.046 0.000 1.108 165 N HN -0.072 nan 8.380 nan 0.000 0.481 166 Y N 2.444 122.743 120.300 -0.002 0.000 2.200 166 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 166 Y C 2.112 178.045 175.900 0.055 0.000 1.137 166 Y CA 1.277 59.431 58.100 0.090 0.000 1.163 166 Y CB 0.137 38.675 38.460 0.130 0.000 0.988 166 Y HN 0.571 nan 8.280 nan 0.000 0.518 167 Q N -0.224 119.660 119.800 0.139 0.000 2.096 167 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 167 Q C 2.539 178.273 176.000 -0.443 0.000 0.982 167 Q CA 2.040 57.798 55.803 -0.076 0.000 0.850 167 Q CB -0.932 27.766 28.738 -0.067 0.000 0.901 167 Q HN 0.547 nan 8.270 nan 0.000 0.422 168 V N -3.329 116.275 119.914 -0.516 0.000 2.427 168 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 168 V C 1.606 177.402 176.094 -0.498 0.000 1.051 168 V CA 1.388 63.248 62.300 -0.734 0.000 1.048 168 V CB -1.002 30.456 31.823 -0.609 0.000 0.666 168 V HN 0.351 nan 8.190 nan 0.000 0.456 169 W N 0.285 121.417 121.300 -0.279 0.000 2.418 169 W HA 0.017 4.677 4.660 -0.000 0.000 0.292 169 W C 2.683 179.103 176.519 -0.166 0.000 1.213 169 W CA 1.481 58.692 57.345 -0.224 0.000 1.283 169 W CB -0.508 28.872 29.460 -0.134 0.000 1.119 169 W HN 0.445 nan 8.180 nan 0.000 0.542 170 H N -1.408 117.684 119.070 0.036 0.000 2.353 170 H HA -0.228 4.328 4.556 -0.000 0.000 0.300 170 H C 2.089 177.339 175.328 -0.129 0.000 1.090 170 H CA 2.482 58.509 56.048 -0.035 0.000 1.327 170 H CB -0.564 29.195 29.762 -0.004 0.000 1.383 170 H HN 0.167 nan 8.280 nan 0.000 0.508 171 H N 0.297 119.122 119.070 -0.408 0.000 2.319 171 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 171 H C 2.616 177.688 175.328 -0.427 0.000 1.092 171 H CA 2.078 57.843 56.048 -0.471 0.000 1.302 171 H CB -0.116 29.294 29.762 -0.586 0.000 1.373 171 H HN 0.253 nan 8.280 nan 0.000 0.497 172 R N 0.254 120.543 120.500 -0.351 0.000 2.096 172 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 172 R C 2.542 178.692 176.300 -0.249 0.000 1.127 172 R CA 1.563 57.458 56.100 -0.343 0.000 0.968 172 R CB -0.162 29.897 30.300 -0.401 0.000 0.861 172 R HN 0.332 nan 8.270 nan 0.000 0.440 173 R N 0.054 120.413 120.500 -0.235 0.000 2.081 173 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 173 R C 2.050 178.086 176.300 -0.440 0.000 1.131 173 R CA 1.546 57.446 56.100 -0.334 0.000 0.960 173 R CB -0.186 29.785 30.300 -0.549 0.000 0.856 173 R HN 0.101 nan 8.270 nan 0.000 0.436 174 V N 1.524 121.077 119.914 -0.601 0.000 2.343 174 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 174 V C 2.393 177.997 176.094 -0.817 0.000 1.051 174 V CA 1.758 63.614 62.300 -0.740 0.000 1.036 174 V CB -0.411 30.845 31.823 -0.944 0.000 0.654 174 V HN 0.350 nan 8.190 nan 0.000 0.451 175 L N -0.513 120.294 121.223 -0.693 0.000 2.017 175 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 175 L C 2.486 179.313 176.870 -0.071 0.000 1.073 175 L CA 1.274 55.871 54.840 -0.404 0.000 0.745 175 L CB -0.711 41.160 42.059 -0.314 0.000 0.894 175 L HN 0.200 nan 8.230 nan 0.000 0.432 176 V N -0.172 119.741 119.914 -0.001 0.000 2.407 176 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 176 V C 2.349 178.651 176.094 0.346 0.000 1.055 176 V CA 1.720 64.130 62.300 0.184 0.000 1.049 176 V CB -0.489 31.536 31.823 0.337 0.000 0.662 176 V HN 0.459 nan 8.190 nan 0.000 0.455 177 E N -1.067 119.333 120.200 0.332 0.000 2.047 177 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 177 E C 2.133 178.967 176.600 0.390 0.000 0.987 177 E CA 1.517 58.156 56.400 0.399 0.000 0.799 177 E CB -0.177 29.682 29.700 0.264 0.000 0.752 177 E HN 0.636 nan 8.360 nan 0.000 0.449 178 W N 0.886 122.258 121.300 0.120 0.000 2.335 178 W HA -0.110 4.550 4.660 -0.000 0.000 0.311 178 W C 2.009 178.575 176.519 0.078 0.000 1.213 178 W CA 0.778 58.168 57.345 0.075 0.000 1.274 178 W CB -0.925 28.553 29.460 0.030 0.000 1.148 178 W HN 0.103 nan 8.180 nan 0.000 0.498 179 L N 0.416 121.832 121.223 0.323 0.000 2.395 179 L HA -0.071 4.269 4.340 -0.000 0.000 0.218 179 L C 1.214 178.191 176.870 0.179 0.000 1.130 179 L CA 0.725 55.681 54.840 0.194 0.000 0.826 179 L CB -0.663 41.472 42.059 0.126 0.000 0.941 179 L HN -0.130 nan 8.230 nan 0.000 0.451 180 K N 0.630 121.189 120.400 0.265 0.000 3.020 180 K HA -0.229 4.091 4.320 -0.000 0.000 0.266 180 K C -0.196 176.527 176.600 0.205 0.000 1.067 180 K CA 0.864 57.364 56.287 0.354 0.000 0.780 180 K CB -1.726 30.927 32.500 0.255 0.000 1.220 180 K HN 0.375 nan 8.250 nan 0.000 0.483 181 D N 0.242 120.652 120.400 0.015 0.000 2.454 181 D HA 0.245 4.884 4.640 -0.000 0.000 0.247 181 D C -1.821 174.273 176.300 -0.343 0.000 1.129 181 D CA -1.948 51.971 54.000 -0.136 0.000 0.877 181 D CB 1.274 42.046 40.800 -0.047 0.000 1.082 181 D HN -0.067 nan 8.370 nan 0.000 0.537 182 P HA 0.060 nan 4.420 nan 0.000 0.266 182 P C 0.873 177.982 177.300 -0.319 0.000 1.381 182 P CA -0.028 62.684 63.100 -0.646 0.000 0.940 182 P CB 0.282 31.233 31.700 -1.249 0.000 1.435 183 S N 0.555 116.124 115.700 -0.218 0.000 2.420 183 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 183 S C 1.782 176.329 174.600 -0.088 0.000 1.023 183 S CA 1.175 59.297 58.200 -0.129 0.000 0.991 183 S CB -0.955 62.191 63.200 -0.089 0.000 0.792 183 S HN 0.311 nan 8.310 nan 0.000 0.488 184 Q N -0.033 119.721 119.800 -0.077 0.000 2.396 184 Q HA 0.148 4.488 4.340 -0.000 0.000 0.209 184 Q C 1.715 177.731 176.000 0.027 0.000 0.906 184 Q CA 0.218 56.003 55.803 -0.029 0.000 0.927 184 Q CB -0.015 28.697 28.738 -0.043 0.000 1.069 184 Q HN 0.404 nan 8.270 nan 0.000 0.523 185 E N 1.856 122.064 120.200 0.014 0.000 2.035 185 E HA -0.201 4.149 4.350 -0.000 0.000 0.204 185 E C 2.068 178.732 176.600 0.106 0.000 1.025 185 E CA 1.194 57.667 56.400 0.123 0.000 0.835 185 E CB -0.508 29.230 29.700 0.064 0.000 0.764 185 E HN 0.347 nan 8.360 nan 0.000 0.457 186 L N 0.595 121.801 121.223 -0.029 0.000 2.081 186 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 186 L C 2.665 179.460 176.870 -0.124 0.000 1.080 186 L CA 1.674 56.443 54.840 -0.118 0.000 0.754 186 L CB -0.459 41.494 42.059 -0.177 0.000 0.893 186 L HN 0.245 nan 8.230 nan 0.000 0.433 187 E N 0.142 120.314 120.200 -0.047 0.000 2.072 187 E HA -0.243 4.107 4.350 -0.000 0.000 0.190 187 E C 2.187 178.795 176.600 0.013 0.000 0.982 187 E CA 0.877 57.258 56.400 -0.031 0.000 0.803 187 E CB -0.131 29.569 29.700 -0.001 0.000 0.755 187 E HN 0.343 nan 8.360 nan 0.000 0.453 188 F N 1.656 121.574 119.950 -0.055 0.000 2.095 188 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 188 F C 1.889 177.675 175.800 -0.024 0.000 1.104 188 F CA 1.635 59.609 58.000 -0.042 0.000 1.232 188 F CB -0.313 38.663 39.000 -0.040 0.000 0.987 188 F HN 0.017 nan 8.300 nan 0.000 0.475 189 I N 0.450 120.902 120.570 -0.197 0.000 2.226 189 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 189 I C 2.696 178.622 176.117 -0.317 0.000 1.100 189 I CA 1.217 62.345 61.300 -0.287 0.000 1.374 189 I CB -0.999 36.943 38.000 -0.098 0.000 1.057 189 I HN 0.275 nan 8.210 nan 0.000 0.413 190 A N 0.451 123.125 122.820 -0.242 0.000 1.972 190 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 190 A C 1.943 179.459 177.584 -0.115 0.000 1.169 190 A CA 1.963 53.916 52.037 -0.140 0.000 0.635 190 A CB -0.510 18.429 19.000 -0.102 0.000 0.810 190 A HN 0.372 nan 8.150 nan 0.000 0.446 191 D N 0.075 120.374 120.400 -0.169 0.000 2.117 191 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 191 D C 1.931 178.117 176.300 -0.190 0.000 0.982 191 D CA 0.961 54.873 54.000 -0.147 0.000 0.828 191 D CB -0.259 40.460 40.800 -0.135 0.000 0.967 191 D HN 0.329 nan 8.370 nan 0.000 0.464 192 I N 1.128 121.501 120.570 -0.329 0.000 2.226 192 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 192 I C 2.475 178.499 176.117 -0.155 0.000 1.100 192 I CA 0.731 61.876 61.300 -0.258 0.000 1.374 192 I CB -0.955 36.861 38.000 -0.306 0.000 1.057 192 I HN 0.042 nan 8.210 nan 0.000 0.413 193 L N 0.483 121.589 121.223 -0.195 0.000 2.450 193 L HA -0.174 4.166 4.340 -0.000 0.000 0.224 193 L C 2.192 179.031 176.870 -0.051 0.000 1.149 193 L CA 0.610 55.356 54.840 -0.156 0.000 0.816 193 L CB -0.626 41.281 42.059 -0.254 0.000 0.932 193 L HN 0.371 nan 8.230 nan 0.000 0.449 194 N N 0.468 119.137 118.700 -0.052 0.000 2.300 194 N HA -0.156 4.584 4.740 -0.000 0.000 0.179 194 N C 1.779 177.284 175.510 -0.009 0.000 1.016 194 N CA 1.025 54.065 53.050 -0.018 0.000 0.876 194 N CB 0.259 38.733 38.487 -0.022 0.000 0.979 194 N HN 0.609 nan 8.380 nan 0.000 0.432 195 Q N -1.025 118.763 119.800 -0.020 0.000 2.354 195 Q HA 0.067 4.407 4.340 -0.000 0.000 0.203 195 Q C -0.546 175.464 176.000 0.017 0.000 0.933 195 Q CA 0.619 56.420 55.803 -0.002 0.000 0.901 195 Q CB 0.471 29.203 28.738 -0.009 0.000 1.007 195 Q HN -0.058 nan 8.270 nan 0.000 0.495 196 D N -0.313 120.099 120.400 0.019 0.000 2.351 196 D HA 0.281 4.921 4.640 -0.000 0.000 0.235 196 D C -0.287 176.055 176.300 0.069 0.000 1.331 196 D CA -0.143 53.887 54.000 0.050 0.000 0.959 196 D CB 1.131 41.967 40.800 0.060 0.000 1.432 196 D HN 0.111 nan 8.370 nan 0.000 0.544 197 A N 3.297 126.179 122.820 0.103 0.000 2.259 197 A HA -0.083 4.236 4.320 -0.000 0.000 0.212 197 A C 1.363 179.178 177.584 0.386 0.000 1.178 197 A CA 0.961 53.112 52.037 0.190 0.000 0.734 197 A CB -0.001 19.099 19.000 0.168 0.000 0.774 197 A HN 0.450 nan 8.150 nan 0.000 0.481 198 K N -0.277 120.297 120.400 0.289 0.000 2.447 198 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 198 K C 0.043 176.831 176.600 0.314 0.000 1.059 198 K CA -0.435 56.053 56.287 0.336 0.000 1.065 198 K CB 0.224 32.837 32.500 0.187 0.000 0.885 198 K HN 0.289 nan 8.250 nan 0.000 0.545 199 N N 1.583 120.413 118.700 0.217 0.000 2.394 199 N HA -0.134 4.605 4.740 -0.000 0.000 0.277 199 N C 0.518 176.112 175.510 0.140 0.000 1.346 199 N CA 0.477 53.608 53.050 0.136 0.000 0.910 199 N CB 0.190 38.705 38.487 0.048 0.000 1.201 199 N HN 0.183 nan 8.380 nan 0.000 0.488 200 Y N 4.640 124.927 120.300 -0.021 0.000 2.207 200 Y HA -0.244 4.306 4.550 -0.000 0.000 0.287 200 Y C 2.068 177.790 175.900 -0.297 0.000 1.156 200 Y CA 1.730 59.762 58.100 -0.112 0.000 1.182 200 Y CB 0.043 38.365 38.460 -0.230 0.000 0.979 200 Y HN 0.714 nan 8.280 nan 0.000 0.521 201 H N -1.344 117.568 119.070 -0.263 0.000 2.353 201 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 201 H C 2.343 176.992 175.328 -1.132 0.000 1.090 201 H CA 1.226 56.803 56.048 -0.784 0.000 1.327 201 H CB -0.638 28.347 29.762 -1.295 0.000 1.383 201 H HN 0.476 nan 8.280 nan 0.000 0.508 202 A N 0.919 123.234 122.820 -0.841 0.000 1.877 202 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 202 A C 2.282 179.571 177.584 -0.491 0.000 1.186 202 A CA 1.342 52.923 52.037 -0.759 0.000 0.620 202 A CB -1.203 17.506 19.000 -0.485 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 W N -0.344 120.774 121.300 -0.304 0.000 2.363 203 W HA -0.127 4.533 4.660 -0.000 0.000 0.296 203 W C 2.642 178.972 176.519 -0.314 0.000 1.212 203 W CA 1.375 58.552 57.345 -0.281 0.000 1.260 203 W CB -0.154 29.101 29.460 -0.342 0.000 1.131 203 W HN 0.545 nan 8.180 nan 0.000 0.530 204 Q N -0.401 119.301 119.800 -0.164 0.000 2.079 204 Q HA -0.290 4.050 4.340 -0.000 0.000 0.200 204 Q C 2.092 178.098 176.000 0.010 0.000 0.974 204 Q CA 2.061 57.788 55.803 -0.126 0.000 0.840 204 Q CB -0.428 28.237 28.738 -0.121 0.000 0.898 204 Q HN 0.377 nan 8.270 nan 0.000 0.430 205 H N 0.065 119.066 119.070 -0.115 0.000 2.353 205 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 205 H C 2.078 177.517 175.328 0.184 0.000 1.090 205 H CA 1.951 58.054 56.048 0.092 0.000 1.327 205 H CB 0.103 29.922 29.762 0.095 0.000 1.383 205 H HN 0.154 nan 8.280 nan 0.000 0.508 206 R N 0.049 120.583 120.500 0.058 0.000 2.081 206 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 206 R C 2.246 178.538 176.300 -0.013 0.000 1.131 206 R CA 1.823 57.921 56.100 -0.004 0.000 0.960 206 R CB 0.003 30.267 30.300 -0.059 0.000 0.856 206 R HN 0.515 nan 8.270 nan 0.000 0.436 207 Q N -1.131 118.641 119.800 -0.045 0.000 2.167 207 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 207 Q C 1.653 177.693 176.000 0.066 0.000 0.970 207 Q CA 1.516 57.239 55.803 -0.132 0.000 0.855 207 Q CB -0.171 28.230 28.738 -0.562 0.000 0.911 207 Q HN 0.467 nan 8.270 nan 0.000 0.438 208 W N 0.686 121.940 121.300 -0.077 0.000 2.379 208 W HA -0.183 4.477 4.660 -0.000 0.000 0.307 208 W C 1.800 178.300 176.519 -0.033 0.000 1.200 208 W CA 1.204 58.527 57.345 -0.037 0.000 1.297 208 W CB -0.420 29.002 29.460 -0.063 0.000 1.140 208 W HN -0.197 nan 8.180 nan 0.000 0.507 209 V N 1.652 121.417 119.914 -0.247 0.000 2.255 209 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 209 V C 2.325 178.223 176.094 -0.327 0.000 1.051 209 V CA 2.354 64.402 62.300 -0.420 0.000 1.018 209 V CB -1.037 30.657 31.823 -0.214 0.000 0.641 209 V HN 0.244 nan 8.190 nan 0.000 0.445 210 I N -0.472 119.914 120.570 -0.307 0.000 2.208 210 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 210 I C 2.649 178.333 176.117 -0.723 0.000 1.097 210 I CA 2.037 63.025 61.300 -0.521 0.000 1.363 210 I CB -0.335 37.345 38.000 -0.533 0.000 1.051 210 I HN 0.371 nan 8.210 nan 0.000 0.413 211 Q N 0.747 120.277 119.800 -0.450 0.000 2.049 211 Q HA -0.259 4.081 4.340 -0.000 0.000 0.198 211 Q C 2.075 177.935 176.000 -0.234 0.000 0.971 211 Q CA 1.616 57.298 55.803 -0.201 0.000 0.833 211 Q CB 0.029 28.830 28.738 0.106 0.000 0.896 211 Q HN 0.258 nan 8.270 nan 0.000 0.434 212 E N -0.552 119.372 120.200 -0.460 0.000 2.110 212 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 212 E C 0.332 176.472 176.600 -0.766 0.000 0.988 212 E CA 1.235 57.228 56.400 -0.678 0.000 0.804 212 E CB 0.006 28.991 29.700 -1.192 0.000 0.745 212 E HN 0.438 nan 8.360 nan 0.000 0.458 213 F N 0.156 119.879 119.950 -0.378 0.000 2.668 213 F HA 0.287 4.814 4.527 -0.000 0.000 0.301 213 F C -0.039 175.636 175.800 -0.209 0.000 1.106 213 F CA -0.061 57.786 58.000 -0.254 0.000 1.289 213 F CB -0.091 38.752 39.000 -0.261 0.000 1.006 213 F HN -0.124 nan 8.300 nan 0.000 0.535 214 R N 0.674 121.101 120.500 -0.122 0.000 3.092 214 R HA -0.227 4.113 4.340 -0.000 0.000 0.245 214 R C -1.641 174.560 176.300 -0.166 0.000 0.881 214 R CA 0.578 56.622 56.100 -0.093 0.000 0.614 214 R CB -2.580 27.811 30.300 0.153 0.000 1.128 214 R HN 0.524 nan 8.270 nan 0.000 0.483 215 L N 1.384 122.348 121.223 -0.431 0.000 3.048 215 L HA 0.293 4.633 4.340 -0.000 0.000 0.234 215 L C 0.557 177.257 176.870 -0.284 0.000 1.318 215 L CA -0.648 54.035 54.840 -0.261 0.000 1.109 215 L CB -0.197 41.727 42.059 -0.224 0.000 1.480 215 L HN 0.438 nan 8.230 nan 0.000 0.495 216 W N -0.322 120.959 121.300 -0.031 0.000 2.576 216 W HA -0.039 4.621 4.660 -0.000 0.000 0.270 216 W C 1.904 178.402 176.519 -0.036 0.000 1.255 216 W CA -0.078 57.240 57.345 -0.045 0.000 1.314 216 W CB -0.068 29.339 29.460 -0.088 0.000 1.101 216 W HN 0.340 nan 8.180 nan 0.000 0.595 217 D N 0.978 121.480 120.400 0.170 0.000 2.191 217 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 217 D C 0.975 177.315 176.300 0.067 0.000 1.007 217 D CA 1.802 55.857 54.000 0.092 0.000 0.865 217 D CB -0.611 40.220 40.800 0.053 0.000 0.929 217 D HN 0.302 nan 8.370 nan 0.000 0.447 218 N N -0.558 118.175 118.700 0.055 0.000 2.184 218 N HA 0.001 4.741 4.740 -0.000 0.000 0.206 218 N C 1.206 176.772 175.510 0.093 0.000 1.151 218 N CA -0.003 53.080 53.050 0.055 0.000 0.878 218 N CB 0.552 39.057 38.487 0.029 0.000 1.014 218 N HN 0.047 nan 8.380 nan 0.000 0.512 219 E N 0.859 121.128 120.200 0.116 0.000 2.077 219 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 219 E C 1.567 178.283 176.600 0.192 0.000 0.989 219 E CA 0.695 57.207 56.400 0.185 0.000 0.800 219 E CB -0.178 29.651 29.700 0.216 0.000 0.746 219 E HN 0.202 nan 8.360 nan 0.000 0.452 220 L N 0.848 122.140 121.223 0.114 0.000 2.131 220 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 220 L C 2.265 179.137 176.870 0.003 0.000 1.092 220 L CA 1.905 56.764 54.840 0.031 0.000 0.759 220 L CB -0.512 41.531 42.059 -0.027 0.000 0.903 220 L HN 0.268 nan 8.230 nan 0.000 0.435 221 Q N -2.162 117.665 119.800 0.044 0.000 2.137 221 Q HA -0.243 4.097 4.340 -0.000 0.000 0.198 221 Q C 2.188 178.232 176.000 0.073 0.000 0.960 221 Q CA 1.379 57.203 55.803 0.034 0.000 0.847 221 Q CB -0.275 28.491 28.738 0.046 0.000 0.915 221 Q HN 0.626 nan 8.270 nan 0.000 0.448 222 Y N 0.408 120.713 120.300 0.007 0.000 2.181 222 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 222 Y C 1.962 177.879 175.900 0.028 0.000 1.146 222 Y CA 1.352 59.467 58.100 0.025 0.000 1.164 222 Y CB -0.351 38.139 38.460 0.049 0.000 0.982 222 Y HN -0.080 nan 8.280 nan 0.000 0.515 223 V N 0.620 120.535 119.914 0.002 0.000 2.295 223 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 223 V C 2.106 178.074 176.094 -0.210 0.000 1.049 223 V CA 2.299 64.523 62.300 -0.127 0.000 1.024 223 V CB -0.637 31.139 31.823 -0.077 0.000 0.648 223 V HN 0.406 nan 8.190 nan 0.000 0.447 224 D N -0.704 119.603 120.400 -0.156 0.000 2.149 224 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 224 D C 2.175 178.412 176.300 -0.105 0.000 0.990 224 D CA 1.468 55.394 54.000 -0.123 0.000 0.839 224 D CB -0.161 40.585 40.800 -0.090 0.000 0.948 224 D HN 0.549 nan 8.370 nan 0.000 0.460 225 Q N 0.362 120.087 119.800 -0.125 0.000 2.079 225 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 225 Q C 2.412 178.315 176.000 -0.162 0.000 0.974 225 Q CA 0.671 56.402 55.803 -0.119 0.000 0.840 225 Q CB -0.056 28.620 28.738 -0.105 0.000 0.898 225 Q HN 0.295 nan 8.270 nan 0.000 0.430 226 L N 0.505 121.569 121.223 -0.265 0.000 2.093 226 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 226 L C 2.458 179.234 176.870 -0.157 0.000 1.085 226 L CA 0.577 55.283 54.840 -0.224 0.000 0.755 226 L CB -0.273 41.620 42.059 -0.277 0.000 0.904 226 L HN 0.298 nan 8.230 nan 0.000 0.435 227 L N -0.567 120.536 121.223 -0.200 0.000 2.201 227 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 227 L C 2.765 179.576 176.870 -0.098 0.000 1.105 227 L CA 0.874 55.593 54.840 -0.202 0.000 0.775 227 L CB -0.391 41.468 42.059 -0.334 0.000 0.913 227 L HN 0.085 nan 8.230 nan 0.000 0.440 228 K N -0.505 119.849 120.400 -0.077 0.000 2.167 228 K HA -0.092 4.227 4.320 -0.000 0.000 0.203 228 K C 1.822 178.406 176.600 -0.026 0.000 1.052 228 K CA 0.901 57.164 56.287 -0.040 0.000 0.956 228 K CB -0.213 32.269 32.500 -0.030 0.000 0.735 228 K HN 0.512 nan 8.250 nan 0.000 0.451 229 E N 0.061 120.240 120.200 -0.036 0.000 2.208 229 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 229 E C 0.113 176.714 176.600 0.002 0.000 0.988 229 E CA 1.075 57.465 56.400 -0.017 0.000 0.828 229 E CB 0.201 29.887 29.700 -0.024 0.000 0.763 229 E HN 0.269 nan 8.360 nan 0.000 0.478 230 D N -0.679 119.722 120.400 0.001 0.000 2.362 230 D HA -0.034 4.606 4.640 -0.000 0.000 0.228 230 D C -0.029 176.300 176.300 0.049 0.000 1.326 230 D CA -0.169 53.851 54.000 0.032 0.000 0.927 230 D CB 0.834 41.660 40.800 0.042 0.000 1.501 230 D HN -0.120 nan 8.370 nan 0.000 0.519 231 V N 4.242 124.200 119.914 0.074 0.000 3.026 231 V HA -0.046 4.074 4.120 -0.000 0.000 0.265 231 V C 1.695 177.969 176.094 0.299 0.000 1.121 231 V CA 1.584 63.980 62.300 0.160 0.000 1.142 231 V CB -0.343 31.570 31.823 0.150 0.000 0.730 231 V HN 0.456 nan 8.190 nan 0.000 0.503 232 R N 0.187 120.797 120.500 0.182 0.000 2.317 232 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 232 R C 0.796 177.191 176.300 0.158 0.000 0.914 232 R CA -0.144 56.051 56.100 0.160 0.000 1.060 232 R CB -0.153 30.210 30.300 0.105 0.000 1.015 232 R HN 0.399 nan 8.270 nan 0.000 0.498 233 N N 1.836 120.629 118.700 0.155 0.000 2.406 233 N HA -0.083 4.657 4.740 -0.000 0.000 0.274 233 N C 0.453 176.049 175.510 0.143 0.000 1.249 233 N CA 0.295 53.408 53.050 0.106 0.000 0.951 233 N CB 0.549 39.071 38.487 0.057 0.000 1.241 233 N HN 0.041 nan 8.380 nan 0.000 0.485 234 N N 1.963 120.721 118.700 0.098 0.000 2.272 234 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 234 N C 1.074 176.562 175.510 -0.037 0.000 1.014 234 N CA 1.215 54.312 53.050 0.078 0.000 0.870 234 N CB 0.260 38.756 38.487 0.015 0.000 0.975 234 N HN 0.377 nan 8.380 nan 0.000 0.433 235 S N -1.076 114.507 115.700 -0.195 0.000 2.383 235 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 235 S C 1.941 176.061 174.600 -0.800 0.000 1.026 235 S CA 0.889 58.736 58.200 -0.587 0.000 0.981 235 S CB -0.160 62.530 63.200 -0.849 0.000 0.818 235 S HN 0.183 nan 8.310 nan 0.000 0.472 236 V N -0.054 119.534 119.914 -0.544 0.000 2.427 236 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 236 V C 1.840 177.712 176.094 -0.371 0.000 1.051 236 V CA 1.285 63.286 62.300 -0.497 0.000 1.048 236 V CB -0.805 30.822 31.823 -0.327 0.000 0.666 236 V HN 0.568 nan 8.190 nan 0.000 0.456 237 W N 0.601 121.757 121.300 -0.240 0.000 2.374 237 W HA -0.155 4.505 4.660 -0.000 0.000 0.288 237 W C 2.488 178.927 176.519 -0.134 0.000 1.218 237 W CA 1.687 58.902 57.345 -0.217 0.000 1.245 237 W CB -0.500 28.857 29.460 -0.172 0.000 1.126 237 W HN 0.312 nan 8.180 nan 0.000 0.545 238 N N 0.036 118.765 118.700 0.048 0.000 2.188 238 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 238 N C 1.741 177.303 175.510 0.086 0.000 1.018 238 N CA 1.544 54.626 53.050 0.053 0.000 0.858 238 N CB -0.269 38.162 38.487 -0.093 0.000 0.989 238 N HN 0.001 nan 8.380 nan 0.000 0.426 239 Q N 0.810 120.554 119.800 -0.093 0.000 2.084 239 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 239 Q C 2.079 178.221 176.000 0.235 0.000 0.978 239 Q CA 1.377 57.219 55.803 0.065 0.000 0.844 239 Q CB -0.233 28.463 28.738 -0.070 0.000 0.898 239 Q HN 0.303 nan 8.270 nan 0.000 0.426 240 R N -0.910 119.633 120.500 0.072 0.000 2.083 240 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 240 R C 2.346 178.799 176.300 0.254 0.000 1.137 240 R CA 1.725 57.853 56.100 0.046 0.000 0.951 240 R CB -0.514 29.652 30.300 -0.224 0.000 0.851 240 R HN 0.518 nan 8.270 nan 0.000 0.434 241 H N -0.400 118.872 119.070 0.337 0.000 2.423 241 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 241 H C 1.784 177.354 175.328 0.403 0.000 1.075 241 H CA 1.668 58.030 56.048 0.524 0.000 1.342 241 H CB -0.152 29.934 29.762 0.539 0.000 1.395 241 H HN 0.243 nan 8.280 nan 0.000 0.530 242 F N 1.025 121.163 119.950 0.313 0.000 2.113 242 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 242 F C 2.298 178.229 175.800 0.218 0.000 1.103 242 F CA 1.334 59.495 58.000 0.268 0.000 1.248 242 F CB -0.807 38.350 39.000 0.262 0.000 0.999 242 F HN -0.053 nan 8.300 nan 0.000 0.475 243 V N 1.250 121.253 119.914 0.148 0.000 2.237 243 V HA -0.329 3.791 4.120 -0.000 0.000 0.245 243 V C 2.531 178.489 176.094 -0.226 0.000 1.046 243 V CA 2.360 64.672 62.300 0.020 0.000 1.007 243 V CB -0.713 31.205 31.823 0.159 0.000 0.638 243 V HN 0.386 nan 8.190 nan 0.000 0.445 244 I N 1.159 121.620 120.570 -0.183 0.000 2.127 244 I HA -0.255 3.914 4.170 -0.000 0.000 0.241 244 I C 2.612 178.446 176.117 -0.472 0.000 1.075 244 I CA 2.069 63.148 61.300 -0.368 0.000 1.334 244 I CB -0.608 37.114 38.000 -0.463 0.000 1.040 244 I HN 0.500 nan 8.210 nan 0.000 0.405 245 S N 0.232 115.713 115.700 -0.365 0.000 2.507 245 S HA -0.074 4.396 4.470 -0.000 0.000 0.235 245 S C 1.479 175.885 174.600 -0.324 0.000 0.988 245 S CA 0.826 58.865 58.200 -0.268 0.000 0.944 245 S CB -0.384 62.719 63.200 -0.162 0.000 0.762 245 S HN 0.447 nan 8.310 nan 0.000 0.526 246 N N 1.089 119.477 118.700 -0.521 0.000 2.236 246 N HA 0.105 4.845 4.740 -0.000 0.000 0.196 246 N C 1.178 176.128 175.510 -0.933 0.000 1.114 246 N CA 1.120 53.707 53.050 -0.772 0.000 0.859 246 N CB 0.740 38.486 38.487 -1.234 0.000 0.982 246 N HN 0.797 nan 8.380 nan 0.000 0.493 247 T N -2.366 111.764 114.554 -0.707 0.000 3.066 247 T HA -0.005 4.345 4.350 -0.000 0.000 0.176 247 T C 1.989 176.462 174.700 -0.378 0.000 0.826 247 T CA 0.966 62.720 62.100 -0.578 0.000 1.280 247 T CB -0.784 67.803 68.868 -0.468 0.000 2.214 247 T HN 0.017 nan 8.240 nan 0.000 0.399 248 T N -0.358 114.002 114.554 -0.325 0.000 2.821 248 T HA 0.386 4.736 4.350 -0.000 0.000 0.267 248 T C 1.513 176.058 174.700 -0.258 0.000 1.046 248 T CA 1.113 63.058 62.100 -0.259 0.000 1.139 248 T CB -1.403 67.320 68.868 -0.241 0.000 0.871 248 T HN 1.752 nan 8.240 nan 0.000 0.454 249 G N 0.208 108.803 108.800 -0.343 0.000 2.685 249 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.387 249 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.387 249 G C -0.240 174.454 174.900 -0.343 0.000 1.324 249 G CA -0.159 44.781 45.100 -0.267 0.000 0.878 249 G HN 0.369 nan 8.290 nan 0.000 0.527 250 Y N 0.462 120.712 120.300 -0.084 0.000 2.481 250 Y HA 0.281 4.831 4.550 -0.000 0.000 0.247 250 Y C 2.713 178.597 175.900 -0.026 0.000 1.151 250 Y CA 0.931 58.998 58.100 -0.054 0.000 1.238 250 Y CB 0.697 39.127 38.460 -0.051 0.000 1.179 250 Y HN 0.750 nan 8.280 nan 0.000 0.524 251 S N -0.962 114.789 115.700 0.086 0.000 2.481 251 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 251 S C 0.812 175.435 174.600 0.037 0.000 0.996 251 S CA 0.650 58.886 58.200 0.061 0.000 0.942 251 S CB -1.111 62.108 63.200 0.031 0.000 0.768 251 S HN 0.421 nan 8.310 nan 0.000 0.520 252 D N 1.945 122.350 120.400 0.008 0.000 2.344 252 D HA 0.346 4.986 4.640 -0.000 0.000 0.253 252 D C 1.115 177.427 176.300 0.021 0.000 1.255 252 D CA -0.544 53.454 54.000 -0.003 0.000 0.894 252 D CB -0.138 40.639 40.800 -0.039 0.000 1.067 252 D HN 0.339 nan 8.370 nan 0.000 0.492 253 R N 1.529 122.051 120.500 0.037 0.000 2.185 253 R HA -0.196 4.144 4.340 -0.000 0.000 0.247 253 R C 2.607 178.932 176.300 0.042 0.000 1.159 253 R CA 1.508 57.641 56.100 0.055 0.000 0.988 253 R CB -0.302 30.032 30.300 0.056 0.000 0.871 253 R HN 0.617 nan 8.270 nan 0.000 0.458 254 A N 0.573 123.405 122.820 0.019 0.000 1.929 254 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 254 A C 2.396 179.983 177.584 0.005 0.000 1.176 254 A CA 0.996 53.039 52.037 0.010 0.000 0.628 254 A CB -0.191 18.806 19.000 -0.004 0.000 0.816 254 A HN 0.098 nan 8.150 nan 0.000 0.444 255 V N -0.325 119.583 119.914 -0.010 0.000 2.323 255 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 255 V C 2.443 178.557 176.094 0.033 0.000 1.041 255 V CA 1.747 64.026 62.300 -0.033 0.000 1.025 255 V CB -0.795 30.960 31.823 -0.114 0.000 0.656 255 V HN 0.561 nan 8.190 nan 0.000 0.451 256 L N 0.790 122.061 121.223 0.080 0.000 2.043 256 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 256 L C 2.623 179.542 176.870 0.082 0.000 1.075 256 L CA 2.572 57.493 54.840 0.136 0.000 0.752 256 L CB -0.799 41.331 42.059 0.117 0.000 0.891 256 L HN 0.384 nan 8.230 nan 0.000 0.432 257 E N -0.472 119.763 120.200 0.058 0.000 2.077 257 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 257 E C 2.507 179.142 176.600 0.058 0.000 0.989 257 E CA 1.365 57.792 56.400 0.045 0.000 0.800 257 E CB -0.364 29.360 29.700 0.041 0.000 0.746 257 E HN 0.623 nan 8.360 nan 0.000 0.452 258 R N -0.182 120.352 120.500 0.058 0.000 2.073 258 R HA -0.149 4.190 4.340 -0.000 0.000 0.234 258 R C 2.426 178.803 176.300 0.129 0.000 1.134 258 R CA 1.862 58.001 56.100 0.066 0.000 0.952 258 R CB -0.243 30.070 30.300 0.022 0.000 0.850 258 R HN 0.242 nan 8.270 nan 0.000 0.433 259 E N 0.176 120.470 120.200 0.157 0.000 2.047 259 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 259 E C 2.115 178.897 176.600 0.303 0.000 0.987 259 E CA 1.186 57.762 56.400 0.293 0.000 0.799 259 E CB -0.376 29.560 29.700 0.393 0.000 0.752 259 E HN 0.186 nan 8.360 nan 0.000 0.449 260 V N 1.387 121.390 119.914 0.150 0.000 2.332 260 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 260 V C 2.549 178.675 176.094 0.054 0.000 1.055 260 V CA 1.961 64.292 62.300 0.053 0.000 1.038 260 V CB -0.467 31.326 31.823 -0.050 0.000 0.651 260 V HN 0.207 nan 8.190 nan 0.000 0.450 261 Q N -0.773 119.072 119.800 0.075 0.000 2.119 261 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 261 Q C 2.015 178.072 176.000 0.095 0.000 0.972 261 Q CA 1.952 57.788 55.803 0.055 0.000 0.847 261 Q CB -0.612 28.161 28.738 0.058 0.000 0.903 261 Q HN 0.748 nan 8.270 nan 0.000 0.433 262 Y N 0.066 120.395 120.300 0.049 0.000 2.181 262 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 262 Y C 2.009 177.969 175.900 0.101 0.000 1.146 262 Y CA 2.211 60.349 58.100 0.064 0.000 1.164 262 Y CB -0.448 38.060 38.460 0.080 0.000 0.982 262 Y HN 0.129 nan 8.280 nan 0.000 0.515 263 T N 1.283 115.959 114.554 0.203 0.000 2.777 263 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 263 T C 2.034 176.643 174.700 -0.151 0.000 1.040 263 T CA 1.711 63.880 62.100 0.115 0.000 1.141 263 T CB -0.563 68.439 68.868 0.224 0.000 0.868 263 T HN 0.312 nan 8.240 nan 0.000 0.444 264 L N 0.890 122.015 121.223 -0.164 0.000 2.079 264 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 264 L C 2.870 179.631 176.870 -0.182 0.000 1.081 264 L CA 1.066 55.766 54.840 -0.233 0.000 0.752 264 L CB -0.529 41.420 42.059 -0.183 0.000 0.896 264 L HN 0.178 nan 8.230 nan 0.000 0.433 265 E N -0.314 119.796 120.200 -0.150 0.000 2.077 265 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 265 E C 2.263 178.776 176.600 -0.146 0.000 0.989 265 E CA 1.145 57.464 56.400 -0.135 0.000 0.800 265 E CB -0.193 29.425 29.700 -0.137 0.000 0.746 265 E HN 0.394 nan 8.360 nan 0.000 0.452 266 M N 0.185 119.660 119.600 -0.208 0.000 2.132 266 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 266 M C 2.480 178.731 176.300 -0.082 0.000 1.065 266 M CA 0.968 56.189 55.300 -0.132 0.000 1.122 266 M CB -0.842 31.729 32.600 -0.048 0.000 1.365 266 M HN 0.072 nan 8.290 nan 0.000 0.411 267 I N 0.627 121.093 120.570 -0.174 0.000 2.286 267 I HA -0.286 3.883 4.170 -0.000 0.000 0.248 267 I C 2.882 179.017 176.117 0.031 0.000 1.115 267 I CA 1.744 62.936 61.300 -0.180 0.000 1.392 267 I CB -0.716 36.987 38.000 -0.495 0.000 1.065 267 I HN 0.343 nan 8.210 nan 0.000 0.418 268 K N 0.680 121.095 120.400 0.024 0.000 2.147 268 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 268 K C 1.826 178.537 176.600 0.185 0.000 1.049 268 K CA 1.307 57.700 56.287 0.177 0.000 0.936 268 K CB -0.964 31.554 32.500 0.031 0.000 0.722 268 K HN 0.152 nan 8.250 nan 0.000 0.446 269 L N -0.437 120.831 121.223 0.075 0.000 2.109 269 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 269 L C 0.546 177.453 176.870 0.062 0.000 1.086 269 L CA 1.078 55.951 54.840 0.055 0.000 0.760 269 L CB 0.484 42.555 42.059 0.020 0.000 0.910 269 L HN 0.162 nan 8.230 nan 0.000 0.437 270 V N 0.681 120.643 119.914 0.080 0.000 2.558 270 V HA 0.199 4.319 4.120 -0.000 0.000 0.261 270 V C -1.577 174.614 176.094 0.161 0.000 0.958 270 V CA -0.784 61.579 62.300 0.105 0.000 0.852 270 V CB 1.323 33.207 31.823 0.101 0.000 1.067 270 V HN 0.032 nan 8.190 nan 0.000 0.468 271 P HA -0.183 nan 4.420 nan 0.000 0.217 271 P C 0.543 178.130 177.300 0.478 0.000 1.148 271 P CA 1.247 64.556 63.100 0.350 0.000 0.828 271 P CB 0.295 32.164 31.700 0.283 0.000 0.783 272 H N 0.442 119.683 119.070 0.285 0.000 2.820 272 H HA 0.364 4.920 4.556 -0.000 0.000 0.248 272 H C -0.513 175.021 175.328 0.344 0.000 1.714 272 H CA -0.455 55.810 56.048 0.363 0.000 1.334 272 H CB -1.083 28.804 29.762 0.208 0.000 1.693 272 H HN -0.107 nan 8.280 nan 0.000 0.548 273 N N 2.930 121.734 118.700 0.172 0.000 2.594 273 N HA 0.002 4.742 4.740 -0.000 0.000 0.280 273 N C 0.544 175.847 175.510 -0.344 0.000 1.156 273 N CA -0.314 52.700 53.050 -0.059 0.000 0.831 273 N CB 0.996 39.472 38.487 -0.018 0.000 1.379 273 N HN 0.684 nan 8.380 nan 0.000 0.536 274 E N 1.344 121.097 120.200 -0.744 0.000 2.085 274 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 274 E C 0.785 177.109 176.600 -0.460 0.000 0.994 274 E CA 1.300 57.138 56.400 -0.937 0.000 0.801 274 E CB 0.380 29.656 29.700 -0.707 0.000 0.743 274 E HN 0.579 nan 8.360 nan 0.000 0.453 275 S N 0.341 115.797 115.700 -0.408 0.000 2.359 275 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 275 S C 2.036 176.094 174.600 -0.903 0.000 1.035 275 S CA 1.197 59.096 58.200 -0.503 0.000 1.018 275 S CB -0.325 62.625 63.200 -0.416 0.000 0.876 275 S HN 0.478 nan 8.310 nan 0.000 0.448 276 A N 0.535 122.697 122.820 -1.097 0.000 1.877 276 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 276 A C 1.875 179.031 177.584 -0.714 0.000 1.186 276 A CA 1.479 52.708 52.037 -1.347 0.000 0.620 276 A CB -1.138 17.323 19.000 -0.897 0.000 0.822 276 A HN 0.674 nan 8.150 nan 0.000 0.443 277 W N 0.544 121.603 121.300 -0.401 0.000 2.363 277 W HA -0.113 4.547 4.660 -0.000 0.000 0.296 277 W C 2.181 178.646 176.519 -0.091 0.000 1.212 277 W CA 1.093 58.339 57.345 -0.164 0.000 1.260 277 W CB -0.257 29.136 29.460 -0.111 0.000 1.131 277 W HN 0.343 nan 8.180 nan 0.000 0.530 278 N N -0.805 117.896 118.700 0.002 0.000 2.188 278 N HA -0.216 4.523 4.740 -0.000 0.000 0.184 278 N C 1.420 176.930 175.510 -0.001 0.000 1.018 278 N CA 1.379 54.424 53.050 -0.008 0.000 0.858 278 N CB -0.964 37.481 38.487 -0.070 0.000 0.989 278 N HN 0.233 nan 8.380 nan 0.000 0.426 279 Y N 1.776 121.968 120.300 -0.181 0.000 2.133 279 Y HA -0.134 4.416 4.550 -0.000 0.000 0.287 279 Y C 2.347 178.231 175.900 -0.027 0.000 1.134 279 Y CA 0.974 59.027 58.100 -0.077 0.000 1.133 279 Y CB -0.674 37.760 38.460 -0.043 0.000 0.987 279 Y HN -0.064 nan 8.280 nan 0.000 0.502 280 L N 1.286 122.488 121.223 -0.034 0.000 1.990 280 L HA -0.248 4.091 4.340 -0.000 0.000 0.213 280 L C 2.446 179.354 176.870 0.063 0.000 1.072 280 L CA 2.505 57.321 54.840 -0.041 0.000 0.755 280 L CB -0.986 41.036 42.059 -0.063 0.000 0.889 280 L HN 0.309 nan 8.230 nan 0.000 0.432 281 K N -1.177 119.347 120.400 0.206 0.000 2.148 281 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 281 K C 1.972 178.512 176.600 -0.100 0.000 1.050 281 K CA 1.125 57.435 56.287 0.038 0.000 0.942 281 K CB -0.498 31.933 32.500 -0.115 0.000 0.724 281 K HN 0.507 nan 8.250 nan 0.000 0.446 282 G N 2.021 110.739 108.800 -0.136 0.000 2.418 282 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 282 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 282 G C 1.446 176.190 174.900 -0.259 0.000 1.158 282 G CA 1.028 46.011 45.100 -0.194 0.000 0.771 282 G HN 0.522 nan 8.290 nan 0.000 0.545 283 I N -2.286 118.047 120.570 -0.395 0.000 3.564 283 I HA 0.311 4.481 4.170 -0.000 0.000 0.294 283 I C 1.710 177.653 176.117 -0.291 0.000 1.289 283 I CA 0.620 61.618 61.300 -0.503 0.000 1.325 283 I CB 0.005 37.524 38.000 -0.801 0.000 1.039 283 I HN 0.098 nan 8.210 nan 0.000 0.474 284 L N 0.486 121.599 121.223 -0.183 0.000 2.766 284 L HA 0.097 4.437 4.340 -0.000 0.000 0.241 284 L C 2.597 179.469 176.870 0.004 0.000 1.080 284 L CA 0.296 55.080 54.840 -0.094 0.000 0.909 284 L CB -0.250 41.725 42.059 -0.140 0.000 1.277 284 L HN 0.238 nan 8.230 nan 0.000 0.510 285 Q N 0.325 120.096 119.800 -0.048 0.000 2.152 285 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 285 Q C 0.861 176.861 176.000 -0.001 0.000 0.985 285 Q CA 2.152 57.932 55.803 -0.038 0.000 0.863 285 Q CB -0.273 28.417 28.738 -0.079 0.000 0.904 285 Q HN 0.327 nan 8.270 nan 0.000 0.422 286 D N 0.171 120.570 120.400 -0.001 0.000 2.323 286 D HA -0.025 4.615 4.640 -0.000 0.000 0.209 286 D C 1.815 178.140 176.300 0.043 0.000 0.973 286 D CA 0.461 54.470 54.000 0.015 0.000 0.874 286 D CB 0.124 40.929 40.800 0.007 0.000 0.930 286 D HN 0.321 nan 8.370 nan 0.000 0.521 287 R N 0.239 120.788 120.500 0.082 0.000 2.153 287 R HA 0.206 4.546 4.340 -0.000 0.000 0.218 287 R C 0.967 177.328 176.300 0.102 0.000 1.072 287 R CA 0.759 56.933 56.100 0.123 0.000 0.990 287 R CB -0.201 30.255 30.300 0.260 0.000 0.889 287 R HN 0.070 nan 8.270 nan 0.000 0.452 288 G N 1.254 110.131 108.800 0.128 0.000 3.353 288 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.682 288 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.682 288 G C 0.284 175.290 174.900 0.176 0.000 1.192 288 G CA -0.631 44.520 45.100 0.085 0.000 1.111 288 G HN 0.101 nan 8.290 nan 0.000 0.493 289 L N 1.496 122.816 121.223 0.161 0.000 2.127 289 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 289 L C 3.020 180.030 176.870 0.232 0.000 1.089 289 L CA 2.179 57.162 54.840 0.238 0.000 0.757 289 L CB -0.366 41.749 42.059 0.093 0.000 0.899 289 L HN 0.854 nan 8.230 nan 0.000 0.434 290 S N -0.685 115.076 115.700 0.103 0.000 2.555 290 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 290 S C 1.760 176.355 174.600 -0.009 0.000 0.978 290 S CA 0.236 58.471 58.200 0.060 0.000 0.934 290 S CB -0.264 62.956 63.200 0.032 0.000 0.766 290 S HN 0.397 nan 8.310 nan 0.000 0.533 291 R N -0.110 120.320 120.500 -0.116 0.000 2.313 291 R HA 0.171 4.511 4.340 -0.000 0.000 0.199 291 R C -0.644 175.306 176.300 -0.583 0.000 0.958 291 R CA 0.319 56.200 56.100 -0.365 0.000 1.047 291 R CB -0.041 29.958 30.300 -0.501 0.000 0.955 291 R HN 0.518 nan 8.270 nan 0.000 0.481 292 Y N 0.189 120.509 120.300 0.033 0.000 2.747 292 Y HA 0.247 4.797 4.550 -0.000 0.000 0.362 292 Y C -1.593 174.324 175.900 0.029 0.000 1.026 292 Y CA -2.741 55.378 58.100 0.032 0.000 1.135 292 Y CB 0.927 39.412 38.460 0.042 0.000 1.175 292 Y HN -0.040 nan 8.280 nan 0.000 0.643 293 P HA -0.205 nan 4.420 nan 0.000 0.217 293 P C 0.538 177.882 177.300 0.073 0.000 1.148 293 P CA 1.569 64.711 63.100 0.071 0.000 0.828 293 P CB 0.557 32.279 31.700 0.037 0.000 0.783 294 N N -0.590 118.160 118.700 0.083 0.000 2.416 294 N HA -0.046 4.694 4.740 -0.000 0.000 0.177 294 N C 1.757 177.293 175.510 0.043 0.000 1.036 294 N CA 0.289 53.373 53.050 0.056 0.000 0.901 294 N CB -0.806 37.712 38.487 0.051 0.000 0.976 294 N HN 0.148 nan 8.380 nan 0.000 0.444 295 L N 0.989 122.254 121.223 0.070 0.000 2.027 295 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 295 L C 2.009 178.881 176.870 0.003 0.000 1.074 295 L CA 1.115 55.966 54.840 0.020 0.000 0.745 295 L CB -0.908 41.183 42.059 0.053 0.000 0.898 295 L HN 0.030 nan 8.230 nan 0.000 0.433 296 L N 0.152 121.400 121.223 0.042 0.000 2.013 296 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 296 L C 2.010 178.883 176.870 0.005 0.000 1.073 296 L CA 2.296 57.146 54.840 0.016 0.000 0.753 296 L CB -1.193 40.886 42.059 0.033 0.000 0.890 296 L HN 0.451 nan 8.230 nan 0.000 0.432 297 N N -1.394 117.317 118.700 0.018 0.000 2.354 297 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 297 N C 1.733 177.242 175.510 -0.003 0.000 1.021 297 N CA 0.873 53.932 53.050 0.014 0.000 0.887 297 N CB -0.108 38.392 38.487 0.021 0.000 0.974 297 N HN 0.510 nan 8.380 nan 0.000 0.437 298 Q N 0.189 119.980 119.800 -0.016 0.000 2.167 298 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 298 Q C 1.758 177.733 176.000 -0.042 0.000 0.970 298 Q CA 0.781 56.563 55.803 -0.035 0.000 0.855 298 Q CB 0.047 28.754 28.738 -0.051 0.000 0.911 298 Q HN 0.447 nan 8.270 nan 0.000 0.438 299 L N 0.088 121.286 121.223 -0.041 0.000 2.072 299 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 299 L C 2.221 179.090 176.870 -0.002 0.000 1.079 299 L CA 0.713 55.541 54.840 -0.021 0.000 0.752 299 L CB -0.327 41.703 42.059 -0.049 0.000 0.906 299 L HN 0.238 nan 8.230 nan 0.000 0.436 300 L N -0.304 120.916 121.223 -0.005 0.000 2.187 300 L HA -0.231 4.108 4.340 -0.000 0.000 0.213 300 L C 2.047 178.923 176.870 0.010 0.000 1.100 300 L CA 0.945 55.791 54.840 0.010 0.000 0.765 300 L CB -0.537 41.536 42.059 0.024 0.000 0.904 300 L HN 0.319 nan 8.230 nan 0.000 0.437 301 D N -0.154 120.246 120.400 -0.001 0.000 2.224 301 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 301 D C 2.367 178.662 176.300 -0.008 0.000 0.965 301 D CA 0.956 54.953 54.000 -0.006 0.000 0.852 301 D CB 0.141 40.929 40.800 -0.020 0.000 0.947 301 D HN 0.329 nan 8.370 nan 0.000 0.494 302 L N 0.493 121.710 121.223 -0.010 0.000 2.109 302 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 302 L C 2.589 179.503 176.870 0.073 0.000 1.086 302 L CA 0.609 55.450 54.840 0.002 0.000 0.760 302 L CB -0.296 41.776 42.059 0.021 0.000 0.910 302 L HN -0.019 nan 8.230 nan 0.000 0.437 303 Q N 0.158 119.989 119.800 0.051 0.000 2.182 303 Q HA -0.263 4.077 4.340 -0.000 0.000 0.213 303 Q C -0.444 175.585 176.000 0.049 0.000 1.000 303 Q CA 2.456 58.284 55.803 0.041 0.000 0.889 303 Q CB -0.810 27.937 28.738 0.015 0.000 0.932 303 Q HN 0.346 nan 8.270 nan 0.000 0.415 304 P HA -0.206 nan 4.420 nan 0.000 0.213 304 P C 1.310 178.650 177.300 0.067 0.000 1.176 304 P CA 2.495 65.624 63.100 0.047 0.000 0.919 304 P CB -0.083 31.643 31.700 0.044 0.000 0.791 305 S N -2.886 112.889 115.700 0.124 0.000 2.527 305 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 305 S C 1.425 176.112 174.600 0.147 0.000 1.046 305 S CA 0.187 58.473 58.200 0.143 0.000 0.929 305 S CB -1.436 61.890 63.200 0.211 0.000 0.851 305 S HN 0.117 nan 8.310 nan 0.000 0.565 306 H N 2.259 121.357 119.070 0.047 0.000 2.787 306 H HA 0.521 5.077 4.556 -0.000 0.000 0.302 306 H C 0.456 175.838 175.328 0.091 0.000 1.098 306 H CA -0.173 55.924 56.048 0.081 0.000 1.192 306 H CB -0.788 29.035 29.762 0.102 0.000 1.316 306 H HN 0.331 nan 8.280 nan 0.000 0.590 307 S N 0.987 116.764 115.700 0.128 0.000 2.579 307 S HA 0.414 4.884 4.470 -0.000 0.000 0.275 307 S C 0.283 174.899 174.600 0.026 0.000 1.345 307 S CA 0.019 58.250 58.200 0.052 0.000 1.031 307 S CB 0.283 63.486 63.200 0.005 0.000 0.892 307 S HN 0.599 nan 8.310 nan 0.000 0.529 308 S N 2.875 118.540 115.700 -0.058 0.000 2.595 308 S HA 0.479 4.949 4.470 -0.000 0.000 0.270 308 S C -2.649 171.777 174.600 -0.291 0.000 1.145 308 S CA -0.945 57.194 58.200 -0.101 0.000 0.825 308 S CB 1.350 64.559 63.200 0.016 0.000 1.107 308 S HN 0.457 nan 8.310 nan 0.000 0.461 309 P HA -0.101 nan 4.420 nan 0.000 0.220 309 P C 0.992 178.002 177.300 -0.483 0.000 1.148 309 P CA 1.264 64.108 63.100 -0.427 0.000 0.803 309 P CB -0.294 31.177 31.700 -0.382 0.000 0.782 310 Y N -0.230 119.830 120.300 -0.400 0.000 2.200 310 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 310 Y C 2.841 178.156 175.900 -0.975 0.000 1.137 310 Y CA 0.228 57.933 58.100 -0.659 0.000 1.163 310 Y CB -0.981 36.889 38.460 -0.982 0.000 0.988 310 Y HN -0.137 nan 8.280 nan 0.000 0.518 311 L N -0.147 120.458 121.223 -1.030 0.000 2.027 311 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 311 L C 2.108 178.754 176.870 -0.373 0.000 1.074 311 L CA 1.139 55.428 54.840 -0.918 0.000 0.745 311 L CB -0.337 41.426 42.059 -0.493 0.000 0.898 311 L HN 0.198 nan 8.230 nan 0.000 0.433 312 I N 0.593 120.975 120.570 -0.314 0.000 2.208 312 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 312 I C 2.889 178.863 176.117 -0.238 0.000 1.097 312 I CA 1.597 62.749 61.300 -0.245 0.000 1.363 312 I CB -1.966 35.858 38.000 -0.294 0.000 1.051 312 I HN 0.335 nan 8.210 nan 0.000 0.413 313 A N 0.445 123.113 122.820 -0.253 0.000 1.902 313 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 313 A C 2.370 179.937 177.584 -0.027 0.000 1.181 313 A CA 1.365 53.313 52.037 -0.149 0.000 0.623 313 A CB -1.122 17.907 19.000 0.049 0.000 0.818 313 A HN 0.370 nan 8.150 nan 0.000 0.443 314 F N 0.470 120.330 119.950 -0.150 0.000 2.095 314 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 314 F C 2.042 177.776 175.800 -0.110 0.000 1.104 314 F CA 1.743 59.705 58.000 -0.063 0.000 1.232 314 F CB -0.128 38.872 39.000 -0.001 0.000 0.987 314 F HN 0.147 nan 8.300 nan 0.000 0.475 315 L N -0.713 120.572 121.223 0.104 0.000 2.012 315 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 315 L C 2.317 179.039 176.870 -0.247 0.000 1.073 315 L CA 1.100 55.848 54.840 -0.154 0.000 0.748 315 L CB -1.034 40.907 42.059 -0.196 0.000 0.891 315 L HN 0.010 nan 8.230 nan 0.000 0.431 316 V N -0.215 119.649 119.914 -0.083 0.000 2.332 316 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 316 V C 2.121 178.230 176.094 0.024 0.000 1.055 316 V CA 1.967 64.281 62.300 0.024 0.000 1.038 316 V CB -0.574 31.235 31.823 -0.024 0.000 0.651 316 V HN 0.457 nan 8.190 nan 0.000 0.450 317 D N -0.262 120.114 120.400 -0.039 0.000 2.178 317 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 317 D C 2.101 178.359 176.300 -0.070 0.000 0.974 317 D CA 1.142 55.101 54.000 -0.068 0.000 0.841 317 D CB -0.037 40.651 40.800 -0.186 0.000 0.953 317 D HN 0.408 nan 8.370 nan 0.000 0.478 318 I N 0.087 120.601 120.570 -0.094 0.000 2.163 318 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 318 I C 2.244 178.362 176.117 0.002 0.000 1.081 318 I CA 1.023 62.291 61.300 -0.054 0.000 1.353 318 I CB -0.366 37.583 38.000 -0.085 0.000 1.054 318 I HN 0.037 nan 8.210 nan 0.000 0.407 319 Y N 0.613 120.926 120.300 0.022 0.000 2.207 319 Y HA -0.314 4.236 4.550 -0.000 0.000 0.287 319 Y C 2.701 178.579 175.900 -0.037 0.000 1.156 319 Y CA 1.185 59.279 58.100 -0.009 0.000 1.182 319 Y CB -0.183 38.269 38.460 -0.014 0.000 0.979 319 Y HN 0.271 nan 8.280 nan 0.000 0.521 320 E N 0.336 120.615 120.200 0.132 0.000 2.107 320 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 320 E C 1.658 178.272 176.600 0.023 0.000 0.982 320 E CA 1.141 57.581 56.400 0.067 0.000 0.809 320 E CB -0.061 29.688 29.700 0.081 0.000 0.756 320 E HN 0.343 nan 8.360 nan 0.000 0.459 321 D N 0.158 120.574 120.400 0.027 0.000 2.117 321 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 321 D C 2.034 178.336 176.300 0.003 0.000 0.987 321 D CA 1.273 55.282 54.000 0.016 0.000 0.829 321 D CB -0.023 40.789 40.800 0.020 0.000 0.961 321 D HN 0.210 nan 8.370 nan 0.000 0.460 322 M N -0.379 119.232 119.600 0.018 0.000 2.065 322 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 322 M C 2.431 178.692 176.300 -0.065 0.000 1.069 322 M CA 1.186 56.489 55.300 0.004 0.000 1.110 322 M CB -0.443 32.193 32.600 0.059 0.000 1.328 322 M HN 0.066 nan 8.290 nan 0.000 0.405 323 L N 0.204 121.341 121.223 -0.143 0.000 2.127 323 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 323 L C 3.025 179.721 176.870 -0.291 0.000 1.089 323 L CA 1.703 56.328 54.840 -0.359 0.000 0.757 323 L CB -1.384 40.206 42.059 -0.781 0.000 0.899 323 L HN 0.468 nan 8.230 nan 0.000 0.434 324 E N 0.039 120.162 120.200 -0.128 0.000 2.274 324 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 324 E C 1.163 177.760 176.600 -0.005 0.000 0.996 324 E CA 0.971 57.368 56.400 -0.003 0.000 0.840 324 E CB -0.428 29.292 29.700 0.033 0.000 0.772 324 E HN 0.518 nan 8.360 nan 0.000 0.491 325 N N 0.441 119.125 118.700 -0.026 0.000 2.635 325 N HA 0.276 5.016 4.740 -0.000 0.000 0.307 325 N C 0.345 175.841 175.510 -0.023 0.000 1.433 325 N CA 0.706 53.746 53.050 -0.016 0.000 0.973 325 N CB 0.818 39.296 38.487 -0.014 0.000 1.304 325 N HN 0.563 nan 8.380 nan 0.000 0.507 326 Q N -0.467 119.316 119.800 -0.027 0.000 2.386 326 Q HA -0.218 4.121 4.340 -0.000 0.000 0.361 326 Q C 0.884 176.867 176.000 -0.028 0.000 1.325 326 Q CA 1.125 56.912 55.803 -0.026 0.000 1.097 326 Q CB -2.942 25.790 28.738 -0.010 0.000 1.303 326 Q HN 0.732 nan 8.270 nan 0.000 0.377 327 C N -1.292 117.985 119.300 -0.039 0.000 2.633 327 C HA 0.800 5.260 4.460 -0.000 0.000 0.345 327 C C 0.819 175.793 174.990 -0.027 0.000 1.384 327 C CA -0.063 58.939 59.018 -0.028 0.000 2.418 327 C CB 0.522 28.248 27.740 -0.023 0.000 2.425 327 C HN 1.381 nan 8.230 nan 0.000 0.705 328 D N -0.819 119.569 120.400 -0.019 0.000 2.256 328 D HA 0.493 5.133 4.640 -0.000 0.000 0.250 328 D C 0.668 176.953 176.300 -0.025 0.000 1.093 328 D CA 0.662 54.651 54.000 -0.019 0.000 0.882 328 D CB -0.029 40.763 40.800 -0.012 0.000 1.185 328 D HN 2.427 nan 8.370 nan 0.000 0.437 329 N N 0.473 119.156 118.700 -0.029 0.000 2.816 329 N HA -0.206 4.534 4.740 -0.000 0.000 0.247 329 N C 1.186 176.664 175.510 -0.053 0.000 1.100 329 N CA 1.484 54.511 53.050 -0.037 0.000 0.687 329 N CB -2.433 36.032 38.487 -0.037 0.000 1.003 329 N HN 0.875 nan 8.380 nan 0.000 0.554 330 K N -0.516 119.854 120.400 -0.049 0.000 2.000 330 K HA -0.226 4.094 4.320 -0.000 0.000 0.218 330 K C 2.611 179.171 176.600 -0.066 0.000 1.053 330 K CA 3.125 59.374 56.287 -0.064 0.000 0.946 330 K CB -0.302 32.169 32.500 -0.048 0.000 0.723 330 K HN 0.997 nan 8.250 nan 0.000 0.446 331 E N 0.850 121.024 120.200 -0.044 0.000 2.267 331 E HA -0.251 4.098 4.350 -0.000 0.000 0.197 331 E C 1.479 178.042 176.600 -0.062 0.000 0.998 331 E CA 1.948 58.324 56.400 -0.040 0.000 0.830 331 E CB -0.869 28.815 29.700 -0.026 0.000 0.751 331 E HN 0.714 nan 8.360 nan 0.000 0.491 332 D N -0.655 119.701 120.400 -0.074 0.000 2.137 332 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 332 D C 1.839 178.045 176.300 -0.157 0.000 0.970 332 D CA 0.880 54.823 54.000 -0.096 0.000 0.837 332 D CB 0.011 40.763 40.800 -0.079 0.000 0.981 332 D HN 0.306 nan 8.370 nan 0.000 0.475 333 I N 0.711 121.178 120.570 -0.171 0.000 2.142 333 I HA -0.155 4.015 4.170 -0.000 0.000 0.240 333 I C 2.425 178.372 176.117 -0.283 0.000 1.078 333 I CA 0.673 61.806 61.300 -0.278 0.000 1.343 333 I CB -1.214 36.681 38.000 -0.176 0.000 1.046 333 I HN 0.250 nan 8.210 nan 0.000 0.405 334 L N 2.124 123.252 121.223 -0.157 0.000 2.043 334 L HA -0.259 4.080 4.340 -0.000 0.000 0.212 334 L C 2.454 179.262 176.870 -0.103 0.000 1.075 334 L CA 2.707 57.492 54.840 -0.091 0.000 0.752 334 L CB -1.529 40.515 42.059 -0.025 0.000 0.891 334 L HN 0.405 nan 8.230 nan 0.000 0.432 335 N N -0.633 117.997 118.700 -0.118 0.000 2.244 335 N HA -0.204 4.536 4.740 -0.000 0.000 0.183 335 N C 1.961 177.385 175.510 -0.143 0.000 1.016 335 N CA 1.680 54.668 53.050 -0.104 0.000 0.866 335 N CB -0.623 37.811 38.487 -0.088 0.000 0.980 335 N HN 0.583 nan 8.380 nan 0.000 0.430 336 K N 0.009 120.256 120.400 -0.255 0.000 2.097 336 K HA 0.099 4.418 4.320 -0.000 0.000 0.205 336 K C 2.659 179.118 176.600 -0.235 0.000 1.050 336 K CA 1.043 57.128 56.287 -0.336 0.000 0.938 336 K CB -0.127 31.945 32.500 -0.714 0.000 0.718 336 K HN 0.467 nan 8.250 nan 0.000 0.442 337 A N 1.581 124.274 122.820 -0.211 0.000 1.841 337 A HA -0.112 4.207 4.320 -0.000 0.000 0.214 337 A C 2.120 179.699 177.584 -0.008 0.000 1.195 337 A CA 1.107 53.153 52.037 0.016 0.000 0.611 337 A CB -0.762 18.266 19.000 0.047 0.000 0.835 337 A HN 0.133 nan 8.150 nan 0.000 0.443 338 L N -0.491 120.713 121.223 -0.033 0.000 2.043 338 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 338 L C 3.133 179.981 176.870 -0.037 0.000 1.075 338 L CA 1.944 56.767 54.840 -0.028 0.000 0.752 338 L CB -1.151 40.891 42.059 -0.029 0.000 0.891 338 L HN 0.646 nan 8.230 nan 0.000 0.432 339 E N 0.753 120.924 120.200 -0.047 0.000 2.085 339 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 339 E C 2.056 178.624 176.600 -0.053 0.000 0.994 339 E CA 1.723 58.096 56.400 -0.046 0.000 0.801 339 E CB -0.850 28.821 29.700 -0.048 0.000 0.743 339 E HN 0.546 nan 8.360 nan 0.000 0.453 340 L N -0.408 120.784 121.223 -0.051 0.000 2.072 340 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 340 L C 2.893 179.650 176.870 -0.188 0.000 1.079 340 L CA 1.042 55.823 54.840 -0.097 0.000 0.752 340 L CB -0.406 41.621 42.059 -0.053 0.000 0.906 340 L HN 0.447 nan 8.230 nan 0.000 0.436 341 C N 0.066 119.278 119.300 -0.146 0.000 2.398 341 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 341 C C 2.821 177.749 174.990 -0.103 0.000 1.222 341 C CA 1.261 60.189 59.018 -0.150 0.000 1.746 341 C CB -0.590 27.147 27.740 -0.005 0.000 2.039 341 C HN 0.526 nan 8.230 nan 0.000 0.470 342 E N 0.926 121.091 120.200 -0.058 0.000 2.150 342 E HA -0.083 4.266 4.350 -0.000 0.000 0.193 342 E C 1.809 178.375 176.600 -0.057 0.000 0.985 342 E CA 1.169 57.552 56.400 -0.028 0.000 0.814 342 E CB -0.449 29.240 29.700 -0.019 0.000 0.752 342 E HN 0.627 nan 8.360 nan 0.000 0.466 343 I N 0.025 120.535 120.570 -0.099 0.000 2.286 343 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 343 I C 2.195 178.224 176.117 -0.146 0.000 1.115 343 I CA 0.753 61.989 61.300 -0.106 0.000 1.392 343 I CB -0.212 37.719 38.000 -0.114 0.000 1.065 343 I HN 0.156 nan 8.210 nan 0.000 0.418 344 L N 0.422 121.486 121.223 -0.265 0.000 2.005 344 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 344 L C 2.882 179.699 176.870 -0.088 0.000 1.072 344 L CA 1.423 56.041 54.840 -0.371 0.000 0.744 344 L CB -0.673 40.730 42.059 -1.093 0.000 0.895 344 L HN 0.208 nan 8.230 nan 0.000 0.433 345 A N 0.413 123.249 122.820 0.026 0.000 1.883 345 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 345 A C 2.561 180.200 177.584 0.091 0.000 1.186 345 A CA 2.626 54.769 52.037 0.177 0.000 0.624 345 A CB -0.796 18.313 19.000 0.183 0.000 0.822 345 A HN 0.349 nan 8.150 nan 0.000 0.444 346 K N -1.879 118.542 120.400 0.035 0.000 2.228 346 K HA 0.279 4.599 4.320 -0.000 0.000 0.202 346 K C 1.660 178.264 176.600 0.007 0.000 1.051 346 K CA 2.145 58.444 56.287 0.020 0.000 0.960 346 K CB -0.756 31.746 32.500 0.005 0.000 0.743 346 K HN 0.918 nan 8.250 nan 0.000 0.458 347 E N -0.620 119.573 120.200 -0.010 0.000 2.641 347 E HA 0.137 4.486 4.350 -0.000 0.000 0.201 347 E C 1.768 178.349 176.600 -0.032 0.000 0.921 347 E CA 0.154 56.542 56.400 -0.019 0.000 1.551 347 E CB 0.196 29.879 29.700 -0.028 0.000 1.640 347 E HN 0.215 nan 8.360 nan 0.000 0.906 348 K N 0.045 120.412 120.400 -0.055 0.000 2.308 348 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 348 K C -0.034 176.539 176.600 -0.044 0.000 1.049 348 K CA 1.004 57.245 56.287 -0.077 0.000 0.991 348 K CB 0.794 33.212 32.500 -0.136 0.000 0.836 348 K HN 0.293 nan 8.250 nan 0.000 0.500 349 D N 0.321 120.734 120.400 0.021 0.000 2.997 349 D HA 0.024 4.664 4.640 -0.000 0.000 0.362 349 D C 0.761 177.186 176.300 0.208 0.000 1.298 349 D CA 0.119 54.205 54.000 0.142 0.000 0.756 349 D CB 0.279 41.271 40.800 0.320 0.000 1.216 349 D HN 0.059 nan 8.370 nan 0.000 0.496 350 T N -1.530 113.094 114.554 0.118 0.000 2.721 350 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 350 T C 2.078 176.845 174.700 0.113 0.000 1.038 350 T CA 0.849 63.015 62.100 0.111 0.000 1.145 350 T CB -0.368 68.537 68.868 0.060 0.000 0.858 350 T HN 0.417 nan 8.240 nan 0.000 0.459 351 I N 0.423 121.050 120.570 0.094 0.000 2.530 351 I HA -0.092 4.078 4.170 -0.000 0.000 0.257 351 I C 2.331 178.488 176.117 0.067 0.000 1.179 351 I CA 1.212 62.552 61.300 0.066 0.000 1.440 351 I CB -0.039 37.991 38.000 0.050 0.000 1.087 351 I HN 0.151 nan 8.210 nan 0.000 0.440 352 R N -0.489 120.082 120.500 0.119 0.000 2.507 352 R HA -0.023 4.317 4.340 -0.000 0.000 0.298 352 R C 1.903 178.301 176.300 0.162 0.000 0.999 352 R CA -0.058 56.086 56.100 0.074 0.000 1.082 352 R CB 0.342 30.621 30.300 -0.036 0.000 1.246 352 R HN 0.072 nan 8.270 nan 0.000 0.553 353 K N 1.462 121.979 120.400 0.194 0.000 2.071 353 K HA -0.262 4.058 4.320 -0.000 0.000 0.217 353 K C 1.272 177.972 176.600 0.168 0.000 1.054 353 K CA 2.240 58.647 56.287 0.200 0.000 0.937 353 K CB -0.188 32.386 32.500 0.123 0.000 0.719 353 K HN 0.500 nan 8.250 nan 0.000 0.454 354 E N -1.798 118.469 120.200 0.112 0.000 2.204 354 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 354 E C 1.984 178.655 176.600 0.119 0.000 0.989 354 E CA 1.362 57.819 56.400 0.094 0.000 0.824 354 E CB -0.273 29.458 29.700 0.051 0.000 0.756 354 E HN 0.697 nan 8.360 nan 0.000 0.477 355 Y N 0.043 120.317 120.300 -0.044 0.000 2.153 355 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 355 Y C 1.648 177.534 175.900 -0.024 0.000 1.127 355 Y CA 1.328 59.363 58.100 -0.108 0.000 1.131 355 Y CB -0.556 37.679 38.460 -0.376 0.000 0.995 355 Y HN 0.014 nan 8.280 nan 0.000 0.505 356 W N 0.710 121.984 121.300 -0.042 0.000 2.342 356 W HA -0.156 4.504 4.660 -0.000 0.000 0.297 356 W C 2.521 178.964 176.519 -0.127 0.000 1.213 356 W CA 1.202 58.457 57.345 -0.151 0.000 1.251 356 W CB -0.209 29.241 29.460 -0.016 0.000 1.136 356 W HN -0.096 nan 8.180 nan 0.000 0.526 357 R N -0.863 119.745 120.500 0.179 0.000 2.115 357 R HA -0.188 4.152 4.340 -0.000 0.000 0.230 357 R C 2.067 178.404 176.300 0.063 0.000 1.111 357 R CA 1.579 57.742 56.100 0.105 0.000 0.976 357 R CB -0.811 29.549 30.300 0.100 0.000 0.870 357 R HN 0.313 nan 8.270 nan 0.000 0.445 358 Y N 1.068 121.321 120.300 -0.079 0.000 2.242 358 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 358 Y C 1.820 177.633 175.900 -0.144 0.000 1.137 358 Y CA 1.042 59.078 58.100 -0.107 0.000 1.181 358 Y CB -0.005 38.383 38.460 -0.120 0.000 0.989 358 Y HN -0.124 nan 8.280 nan 0.000 0.527 359 I N 0.639 120.939 120.570 -0.450 0.000 2.252 359 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 359 I C 2.660 178.638 176.117 -0.233 0.000 1.102 359 I CA 1.446 62.469 61.300 -0.462 0.000 1.385 359 I CB -1.920 35.928 38.000 -0.254 0.000 1.064 359 I HN 0.419 nan 8.210 nan 0.000 0.414 360 G N 1.071 109.812 108.800 -0.098 0.000 2.459 360 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 360 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 360 G C 1.834 176.685 174.900 -0.081 0.000 1.183 360 G CA 0.457 45.527 45.100 -0.051 0.000 0.776 360 G HN 0.312 nan 8.290 nan 0.000 0.552 361 R N 0.369 120.814 120.500 -0.092 0.000 2.117 361 R HA -0.066 4.274 4.340 -0.000 0.000 0.243 361 R C 2.926 179.148 176.300 -0.130 0.000 1.143 361 R CA 1.452 57.503 56.100 -0.082 0.000 0.968 361 R CB -0.393 29.881 30.300 -0.043 0.000 0.863 361 R HN 0.327 nan 8.270 nan 0.000 0.444 362 S N 1.057 116.619 115.700 -0.231 0.000 2.383 362 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 362 S C 1.976 176.465 174.600 -0.184 0.000 1.026 362 S CA 0.837 58.887 58.200 -0.250 0.000 0.981 362 S CB -0.065 62.890 63.200 -0.407 0.000 0.818 362 S HN 0.214 nan 8.310 nan 0.000 0.472 363 L N 1.185 122.331 121.223 -0.127 0.000 2.044 363 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 363 L C 2.780 179.621 176.870 -0.047 0.000 1.075 363 L CA 1.183 55.997 54.840 -0.042 0.000 0.747 363 L CB -0.583 41.501 42.059 0.041 0.000 0.903 363 L HN 0.332 nan 8.230 nan 0.000 0.435 364 Q N -0.085 119.688 119.800 -0.045 0.000 2.061 364 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 364 Q C 2.304 178.266 176.000 -0.063 0.000 0.984 364 Q CA 2.070 57.853 55.803 -0.034 0.000 0.846 364 Q CB -0.195 28.525 28.738 -0.030 0.000 0.902 364 Q HN 0.577 nan 8.270 nan 0.000 0.421 365 S N -0.525 115.122 115.700 -0.090 0.000 2.555 365 S HA -0.017 4.453 4.470 -0.000 0.000 0.230 365 S C 1.692 176.205 174.600 -0.144 0.000 0.978 365 S CA 1.037 59.182 58.200 -0.093 0.000 0.934 365 S CB -0.021 63.132 63.200 -0.078 0.000 0.766 365 S HN 0.346 nan 8.310 nan 0.000 0.533 366 K N 0.421 120.669 120.400 -0.253 0.000 2.370 366 K HA 0.297 4.617 4.320 -0.000 0.000 0.194 366 K C 0.339 176.608 176.600 -0.551 0.000 1.070 366 K CA 0.378 56.401 56.287 -0.440 0.000 0.998 366 K CB -0.450 31.670 32.500 -0.633 0.000 0.911 366 K HN 0.825 nan 8.250 nan 0.000 0.533 367 H N -0.103 118.951 119.070 -0.026 0.000 2.488 367 H HA 0.565 5.121 4.556 -0.000 0.000 0.237 367 H C -1.049 174.265 175.328 -0.024 0.000 1.395 367 H CA -0.434 55.600 56.048 -0.023 0.000 1.491 367 H CB 1.263 31.011 29.762 -0.023 0.000 1.567 367 H HN 0.216 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.733 115.700 0.055 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.216 58.200 0.027 0.000 1.107 368 S CB 0.000 63.204 63.200 0.006 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517